Dr. Jincheng Du Curriculum VitaeCV of Dr. Jincheng Du, Depart. Materials Sci. & Eng., UNT Page 2 of 27 1999 Science and Technology Progress Award of the Ministry of Education of China

CV of Dr. Jincheng Du, Depart. Materials Sci. & Eng., UNT Page 1 of 27

Dr. Jincheng Du Curriculum Vitae Department of Materials Science and Engineering University of North Texas P.O. BOX 305310 Denton, TX 76203-5310 Office: Discovery Park E124 EDUCATION Ph.D. in Ceramics, New York State College of Ceramics, Alfred University, Alfred, NY (4/2004)

Dissertation: “Molecular Dynamics Simulation of Silicate Glasses Containing Rare Earth Ions and Hydroxyl Groups”. Advisor: Prof. Alastair Cormack.

M.S. in Inorganic Materials, Wuhan University of Technology, Wuhan, China (7/1995) Thesis: “Formation, Structure and Properties of Sb-Se-Cu-I Chalcohalide Glasses”. Advisor: Prof. Xiujian Zhao

B.S. in Material Science, Wuhan University of Technology, Wuhan, China (7/1992) EXPERIENCES Sept. 2017 – Professor, Department of Materials Science and Engineering, University

of North Texas, Denton, TX May 2017 – Associate Department Chair of Graduate Program, Department of

Materials Science and Engineering, University of North Texas, Denton, TX

Sept. 2012 – Aug. 2017 Associate Professor with Tenure, Department of Materials Science and Engineering, University of North Texas, Denton, TX

Sept. 2007 – Aug. 2012 Assistant Professor, Department of Materials Science and Engineering, University of North Texas, Denton, TX

Nov. 2006 – Sept. 2007 Research associate, Department of Chemical Engineering, University of Virginia, Charlottesville, VA (Supervisor: Prof. Matt Neurock)

May 2004 – Oct. 2006 Postdoc Research Associate, Chemical and Material Science Division, Pacific Northwest National Laboratory, Richland, WA (Supervisor: Dr. L. René Corrales)

Sept. 1999 - April 2004 Graduate research assistant, New York State College of Ceramics, Alfred University, Alfred, NY (Advisor: Prof. Alastair N. Cormack)

July 1995 - Aug. 1999 Research associate, Lecturer, State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, China

HONORS / AWARDS 2016 Faculty Research Award, College of Engineering, University of North Texas 2015 Guest Professor, Meiji University, Japan 2014 Visiting Professor, University of Modena and Reggio Emilia, Italy 2012 Early Career Award of Research and Creativity of University of North Texas 2009/2011/2012 List of Most Funded Researchers of UNT Office of Research 2003 Outstanding Leadership Award of Student Organizations, Alfred University

Fax: (940)565-4824 Phone: (940)369-8184 Email: [email protected] Web: http://www.mtse.unt.edu/Du/


1999 Science and Technology Progress Award of the Ministry of Education of China 1995 Excellent Thesis Award of Wuhan University of Technology SYNEGISTIC ACTIVITIES Society Service Associate Editor, Frontiers in Materials: Glass Science International Advisory Board, Materials Research Express, Institute of Physics (IOP) Editorial Board Member, NPJ Materials Degradation Chair of Technical Committee TC27 “Atomistic Modelling and Simulation of Glass”,

International Commission on Glasses (ICG). (2011- ) Leadership team, Glass and Optical Materials Division, American Ceramic Society (Secretary:

2016-2017, Vice Chair 2017-2018 ) Department of Energy (DOE), Basic Energy Science Program, Proposal Reviewer (2009);

Nuclear Energy University Program, Proposal Reviewer (2013, 2014, 2015, 2016, 2017). National Science Foundation (NSF), Division of Materials Research (DMR), Panel Reviewer,

2010-2016; CMMI, Panel Reviewer, 2011. International Research Fellowship Program, Proposal Reviewer, 2011.

Reviewer for Journal of the American Ceramic Society, Journal of Non-Crystalline Solids, Physical Review B, Journal of Material Research, Material Research Bulletin, and Chemical Physics Letters, Chemistry of Materials, Surface Science, Journal of Chemical Physics, Catalysis Today, Physical Chemistry and Chemical Physics, Acta Materialia, Physical Review Letter, Nature Materials.

Sept. 2018 International Advisory Board Member, ICG Annual Meeting in Yokohama, Japan May 2018 Program Chair, Glass and Optical Materials Division (GOMD) 2018 Annual

Meeting, American Ceramic Society, San Antonio, Texas July 2017 Lead organizer, 3rd International Workshop on Challenges of Molecular

Dynamics Simulations of Glass and Amorphous Materials, São Carlos, Brazil. May 2016 Session co-organizer and co-chair, “Computational and theoretical studies of

glasses”, American Ceramic Society Glass and Optical Materials Division annual meeting, Madison, WI.

Sept. 2015 Scientific Committee and session chair, XIV International Conference on Physics of Non-Crystalline Solids, Niagara Falls, NY.

July 2015 Session Chair, 2nd International Workshop on Laser and Ion Beams Interactions with Materials, Chengdu, China.

June 2015 Lead organizer, 2nd International Workshop on Challenges of Atomistic Simulations of Glass and Amorphous Materials, Wuhan, China.

May 2015 Session organizer and Chair, “Modeling and Simulation of Glasses”, 2nd Joint AcerS GOMD – DGG conference on Glass and Optical Materials.

Sept. 2014 Session Chair, Superalloys, 2nd International Conference on Metallic Materials and Processing, Las Vegas, NV.

Aug. 2014 Session Chair, Crystallization in glasses, International Symposium of Non-Oxide and New Optical Glasses (ISNOG), Jeju, Korea.


May 2014 Session Chair, Computational Simulations, 1st Joint Meeting of DGG - ACerS Glass and Optical Materials Division Meeting, Aachen, Germany.

May 2014 Co-organizer, ES14: The 26th Annual Workshop on Recent Developments in Electronic Structure Theory, Denton, Texas

June 2013 Session Chair and Organizer, “Modeling and Simulation of Glasses” session, Pacific Rim Conference of Ceramic and Glass Technologies, San Diego, CA

Feb. 2013 Session Chair, Global Graduate Research Forum, Denton, Texas. Jan. 2013 Session chair and discussion leader, Engineering Conference International (ECI)

Functional Glasses for Energy and Information Applications, Sicily, Italy. Sept. 2012 Organizing committee, XIII International Conference of Physics of Non-

Crystalline Solids (PNCS), Yichang, China. Oct. 2012 Symposium co-organizer, “Glass and Optical Materials Symposium”, Materials

Science and Technology 2012 (MS&T’12), Pittsburgh, PA. June 2012 Co-organizer, 1st International Workshop on Challenges in the Atomistic

Modeling of Glasses, Strasbourg, France. May 2012 Session organizer and Chair, “Modeling and Simulations in Glasses”, American

Ceramic Society, Glass and Optical Materials Annual Meeting, St. Lewis, MO. Oct. 2011 Session chair, “Glass Modeling and Simulation” in the Glass and Optical

Materials Symposium, Material Science and Technology (MS&T), Columbus, Ohio (10/2011).

May 2011 Session organizer and chair, “Atomistic Modeling of Glasses and Interfaces”, American Ceramic Society, Glass and Optical Materials (GOMD) annual meeting, Savannah, GA.

Mar. 2011 Co-organizer, “Multiscale Modeling” focus session, Session chair “Focus Session: Multiscale Modeling – Methodology and Applications”, American Physical Society (APS) 2011 annual meeting, Dallas, TX.

Jan. 2010 Session co-chair of the “Characterization of Interfaces/Grain Boundaries and Design of New Ceramics”, 34th International Conference and Exposition on Advanced Ceramics and Composites, Daytona Beach, Florida.

May 2010 Session co-chair of the “Atomistic Modeling of Glasses” session, American Ceramic Society, Glass and Optical Materials (GOMD) annual meeting, Corning NY.

Sept. 2009 Session chair of the “Quantum Dots” session, XII International Conference of Physics of Non-Crystalline Solids (PNCS), Iguassu Falls, Brazil.

University Services Associate Department Chair for Graduate Program, Department of Materials Science and

Engineering (2017 - present) Executive Committee Co-Chair, China Advisory Council of UNT, (2015- present) Executive Committee Member, China Advisory Council of UNT, (2013- 2015) Computational Thrust Leader, Advanced Materials and Manufacturing Processes Institute, (2015-

2016) President, North Texas Chinese Faculty Association (2014-2015) Graduate Advisor, Department of Material Science and Engineering UNT (2012 - present) Chair, Graduate Affairs Committee, Department of Material Science and Engineering UNT (2012

- present).


Faculty Advisor to Materials Advantage UNT Chapter (2009 - present). Supervisor on Materials Camp sponsored by ASM International (Summer 2010, 2011, 2013) UNT Materials Modeling Research Cluster, member. UNT Renewable Energy and Conservation Research Cluster, member. UNT Computational Chemical Biology Research Cluster, member. UNT Advanced Materials and Manufacturing Processes Institute, member. Faculty search committee, Computational condensed matter physics, Department of Physics,

2016-2017. Chair search committee, Department of Materials Science and Engineering, 2015 Faculty search committee, Meso-scale Modeling, Materials Modeling Cluster, 2009. Faculty search committee, Multi-scale Modeling, Materials Modeling Cluster, 2009. Faculty search committee, Applied mathematics, Department of Mathematics, 2010. Faculty search committee, Electronic Structure Calculations and Solid State Physics, Materials

Modeling Cluster, 2010. UNT teaching evaluation committee, representing the College of Engineering (2008). UNT College of Engineering Strategic plan committee, generated five year strategic plan for

COE (2009). UNT VP Research Office Research Initiation Grant (RIG) panel review member (2010). Fellowship review committee member, Toulouse Graduate Fellowship, Toulouse Graduate

School, UNT (2015). UNT Delegation to Japan and Taiwan May 18-30, 2013. The delegation included UNT President

Dr. Lane Rawlins and Vice Provost of International Dr. Rick Nader and several other officers and professors and visited key universities, government agencies, and UNT major collaborators in the region. During the visit, several MOUs were signed, extensive discussions on research collaborations and joint academic programs were conducted with the host institutions. Two UNT alumni meetings: one in Tokyo and one in Taipei, were hosted during the trip. Visited institutions include: JSPS (Japan counter part of NSF), National Institute of Materials Science (NIMS), Tokyo University, Meiji University, Kansai Gaidai University in Japan, and National Science Council, National Taiwan University, SooChow University, National Tsinghua University and National Chiao Tung University in Taiwan.

UNT College of Engineering delegation to visit universities in China Oct. 7-20, 2016. The

delegation led by College of Engineering Dean Costas Tsatsoulis with participants of Department of Materials Science and Engineering Chair Andrey Voevodin and Computer Science Department Chair Barret Barry and four faculty from the two departments. The delegation visited six universities in five cities Shanghai, Xi’an, Wuhan, Dalian and Beijing and discussed joint programs, student recruitment and research collaborations with the host institutions.

Other activities: Advisory board member, Denton Chinese School (2013-current) NSF IMI New Functionality in Glass research exchange program sponsored visit of Kent University, Canterbury and Queen Mary University of London UK (June 2011). FUNDING SUPPORT


PI and co-PI Over $4 million external funding (his portion), total external award over $16 million as PI or co-PI. 1. AGC (industry), “Simulations of multicomponent oxide glasses and glass/water reactions”,

PI, $199,740 (2017-2019). 2. Department of Energy (DOE), Energy Frontier Research Center (EFRC): “Center for

Performance and Design of Nuclear Waste Forms and Containers (WastePD)”, co-PI (PI: Gerald Frankel, Ohio State University. Total award: $7.96M), $540,119 (2016-2020).

3. Department of Energy (DOE), “Understanding Fundamental Science Governing the Development and Performance of Nuclear Waste Glasses”, co-PI (PI: Ashutosh Goel, Rutgers University. Total award: $3M), $495,000 (2016-2019).

4. National Science Foundation (NSF), “GOALI/Collaborative, “Understanding Composition-Structure-Chemical Durability Relationships in Multicomponent Oxide Glasses: Influence of Mixed Network Former Effect”, single PI, $317,000 (2015-2019).

5. Department of Energy (DOE), “Molecular Dynamics Based Simulations of Bulk/Interfacial Structures and Diffusion Behaviors in Nuclear Waste Glasses” (Total award: $700,000), PI, $560,000 (2014-2017).

6. National Science Foundation (NSF), “GOALI/Collaborative: Impact of Mixed Network Formers on the Structure and Properties of Oxide Glasses”, single PI, $368,545 (2011-2017).

7. National Science Foundation (NSF), “Work function Modification of ZnO Anodes for Second Generation OLEDs”, co-PI, (PI: Nigel Shepherd, total award: $298,535) $149,267 (2012-2016).

8. Semiconductor Research Cooperation (SRC), “VUV/Plasma Effects on OSG and Engineering Amorphous Materials: A Combined Experiment and ab initio Simulation Approach on Pore Sealing and Materials Modification”, co-PI, (PI: Jeff Kelber, total award: $315,000) $157,500 (2012-2015).

9. National Science Foundation (NSF), “In situ Formation of Refractory Carbide Coatings with Protective Magnéli Phases”, co-PI, (PI: Thomas Scharf, total award: $282,079) $141,040 (2011-2014).

10. National Science Foundation (NSF), “Integrated Experimental and Simulation Studies of the Structure and Dissolution Mechanism of Bioactive Glasses”, single PI, $220,000 (2009-2012).

11. National Science Foundation (NSF), “Metalloaromatic Multinuclear Complexes of Monovalent Coinage Metals”, co-PI, (PI: Mohammad Omary, co-PIs: Tom Cundari, Bruce Gnade (UTD), total award: $1,300,000) $325,000 (2009-2012).

12. Air Force Research Laboratory (AFRL), “Molecular Dynamics Simulations of Cerium Containing Glasses”, PI, $89,000 (2009-2010).

13. Semiconductor Research Corporation (SRC), “Predictive Simulations of Plasma Induced Surface Modifications of Organosilicate Low k Materials”, PI, $33,000 (2011-2012).

14. Semiconductor Research Corporation (SRC), “Predictive ab initio Simulations of Plasma/Free Radical- Surface Interactions”, PI, $33,000 (2010-2011).

15. University of North Texas, Research Opportunity Grant, “Improving the Ionic Conductivity of Lithium Ion Solid State Electrolyte and Electrode Materials through Defect and Interface Studies”, PI, $7,500 (2011-2012).


16. Department of Energy (DOE), Energy Frontier Research Centers, “Center for Catalytic Hydrocarbon Functionalization”, co-PI, (PI: T. Brent Gunnoe (UVa), Co-PI: Tom Cundari (UNT), total award: $750,000) $250,000 (2009-2014).

17. University of North Texas, Research Initiation Grant, “Computer Simulation of Nano-porous Amorphous Silica”, PI, $5,000 (2008-2009).

Senior Investigator 18. Department of Energy (DOE), “Catalytic Strategies for Increased Utilization of Carbon

Dioxide”, (PI: Angela Wilson), $770,000 (2009-2011). 19. Air Force Research Laboratory (AFRL), Institute for Scientific and Engineering

Simulation (ISES), (PI: Raj Banerjee), $8,200,000 (2009-2013). TEACHING MTSE 6200 Imperfections in Solids (Graduate, 2009-current) MTSE 3030 Thermodynamics of Materials (Undergraduate, 2011-current) MTSE 5000 Thermodynamics of Materials (Graduate, 2011-2012) MTSE 5100 Fundamental Concepts in Materials Science (Graduate, 2008-2010) MTSE 4040 Computational Material Science (Undergraduate, group teaching, 2013-current) MTSE 5800 Computational Materials Science (Graduate, group teaching, 2008-2012) MTSE 3090/3100 Materials Processing (Undergraduate, taught ceramics processing: glass

melting module, 2008-current) MTSE5100 Fundamental Concepts in Material Science (Graduate, 2009-2011) STUDENT AND POSTDOC ADVISING Postdoc advised: Priya Gopal (jointly advised, 2010-2012) Thiruvilla S. Mahadevan (2017- ) Wei Sun (2017- ) Current graduate students: Mengguo Ren, Po-hsuen Kuo, Xiaonan Lu, Manzila Tuheen (Ph.D. students) Roberto Recuero Chen (MS student) Graduate students advised and dissertation/thesis titles (6 Ph.D., 3 M.S.): Lu Deng (Ph.D., 2017), Dissertation: “Molecular dynamics simulations of the structure and

properties of boron containing oxide glasses: empirical potential development and applications”

Jessica Rimsza (Ph.D., 2016), Dissertation: “Reaction and Interfacial Behaviors of the Water-Amorphous Silica System from Classical and ab initio Molecular Dynamics Simulations”

Wei Sun (Ph.D., 2016), Dissertation: “Defect Behaviors in Zinc Oxide and Zinc Titanate Ceramics from First Principles Computer Simulations”

Haseeb Kazi (Ph.D., 2015, co-major professor), Dissertation: “Plasma Interactions on Organosilicate Glass Dielectric Films and Emerging Amorphous Materials – Approach to Pore Sealing and Chemical Modification”

Ye Xiang (Ph.D., 2014), Dissertation: “Computational Studies on Structures and Ionic Diffusion of Bioactive Glasses”


Mrunalkumar Chaudhari (Ph.D., 2012), Dissertation “First Principles Calculations of the Site Substitution Behaviors of the Gamma Prime Phase in Nickel Based Super Alloys”

Foloke Adegoke (MS 2017), Report: “Optimization of scaffold vasculariztion” Chau-Hsu Chen (MS, 2014), Thesis: “Atomistic Computer Simulations of Diffusion Mechanisms

in Lithium Lanthanum Titanate Solid State Electrolytes for Lithium Ion Batteries” Yun Li (M.S., 2012), Thesis: “First principles calculations of the structure and electronic

properties of pentacene based organic and ZnO based inorganic semiconducting materials” Leopold Kokou (M.S., 2012), Thesis: “Molecular Dynamics Simulations of Rare Earth

Containing Silicate and Aluminophosphate Glasses” Also served as advisor to four non-thesis MS students and as dissertation/thesis committee

members of over 20 graduate students from Materials Science & Engineering, Physics and Chemistry departments of UNT.

Student Paper/Presentation Awards:

• 1st Place Three Minutes Thesis (3MT®) competition, Xiaonan Lu, “Composition and Structure Study of Nuclear Waste Glasses with Experiments and Computer Simulation”. Represent UNT to the regional competition. Nov. 2017.

• Best student poster award 3rd prize, Xiaonan Lu, American Ceramic Society Glass and Optical Materials Division (GOMD), May 2016. (X. Lu, J. Neeway, J. Ryan, J. Du, “Influence of transition metal oxide on the properties and dissolution behaviors of simplified high-level nuclear waste glasses”)

• 1st Prize oral presentation, Shane Kuo, North Texas Symposium of Materials Science and Engineering, April 2016. (S. Kuo, J. Du, “Effects of composition and thermal treatment on the crystallization behavior of NASICON-structured Li1+xAlxGe2-x(PO4)3”)

• 2nd Prize oral presentation, Xiaonan Lu, North Texas Symposium on Materials Science and Engineering, March 2015. (X. Lu and J. Du, “Atom probe tomography study of transition metal doped ISG glasses”.)

• American Ceramic Society Graduate Excellence in Materials Science Diamond Award, Oct. 2015. (J. Rimsza and J. Du, “Diffusion and Interaction of Water in Nanoporous Silica from ab initio Simulations”).

• Best paper in session, Jessica Rimsza, SRC TECHCON conference, Austin, Texas, Sept. 2015. (J. Rimsza and J. Du, “Analysis of surface reactions of organosilicate during Ar plasma bombardment”).

• 1st Prize Student Poster Competition, Jessica Rimsza, 1st US GOMD-German GDD Joint Conference, Aachen, Germany, June 2014. (J. Rimsza and J. Du, “Study of water/nanoporous silica interactions from ab initio simulations”.)

• Student/Young Scientist Oral Presentation Award, Haseeb Kazi, MRS Spring meeting, San Fancisco, CA, April 2014.

• 1st Prize oral presentation, Jessica Rimsza, North Texas Symposium Materials Science and Engineering, March 2013.

• 3rd Prize, Ye Xiang, Graduate Exhibition of University of North Texas, March 2013. • 2nd Prize oral presentation, Mrunalkumar Chaudhari, North Texas Materials Science and

Engineering Symposium, April, 2012. • 3rd Prize oral presentation, Ye Xiang, North Texas Materials Science and Engineering

Symposium, May 2011.


Visiting scholars and students hosted / supervised:

• Dr. Qiming Liu (visiting scholar (2012-2013), Professor at School of Physics and Technology, Wuhan University).

• Elena Petracovschi (visiting PhD student (2013), Université de Rennes 1, France). • Giulia Brioglia (visiting PhD student (2013), University of Modena and Reggio Emilia,

Italy). • Pierre Gras (visiting PhD student (2013), CIRIMAT, INPT-UPS-CNRS, France). • Dr. Carlo Massobrio (2013), CNRS Director and Deputy Director of Institut de Physique

et Chimie des Matériaux de Strasbourg, France • Dr. Li Li (visiting scholar (2013-2014), Associate Professor at School of Applied Physics,

Chinese University of Electronic Science and Technology, Chengdu, China). • Dr. Xusheng Qiao (visiting scholar (2013-2014), Associate Professor at Department of

Materials Science and Engineering, Zhejiang University, Hangzhou, China). • Ye Tian (visiting PhD student (2015-2016), Chinese University of Electronic Science and

Technology, Chengdu, China) • Junjie Zhao (visiting PhD student (2016-2018), Zhejiang University, Hangzhou, China)

PUBLICATIONS Dr. Du has published one book, two book chapters, and over 110 peer reviewed journal publications. He has over 2100 Google Scholar citations with an H index of 24. Book 1. C. Massobrio, J. Du, P. S. Salmon, M. Bernasconi, “Molecular Dynamics Simulations of

Disordered Materials: from Network Glasses to Phase-Change Memory Alloys”, Springer Series in Material Science, Vol. 215, 529 p, Springer, ISBN 978-3-319-15674-3 (2015).

Book Chapters: 1. J. Du, “Challenges in molecular dynamics simulations of multicomponent oxide glasses”, in

“Molecular Dynamics Simulations of Disordered Materials: from Network Glasses to Phase-Change Memory Alloys”, Springer Series in Material Science, Vol. 215, pp157-180, Springer, ISBN 978-3-319-15674-3 (2015).

2. J. Du, “Molecular dynamics simulations of oxide glasses”, Springer Handbook of Glass, Springer. In press (2018).

Journal Editor: 1. T. Cundari, J. Du, S. G. Srinivasan, and A. K. Wilson, Guest Editors, Special Issue

“Applications of computational chemistry in materials science and materials chemistry” of Computational and Theoretical Chemistry (an Elsevier Journal), 978 (2012).

2. J. Du, R. Rino, C. Massobrio, A. N. Cormack, Guest Editors, Special issue “Molecular Dynamics Simulations of Glasses: Current Status and Challenges”, Journal of Non-Crystalline Solids (2018).

Peer Reviewed Journal Articles:


115. E. Petracovschi, L. Calvez, L. Cormier, D. Le CoQ, J. Du, “Short and medium range structures of 80GeSe2-20Ga2Se3 chalcogenide glasses”, Journal of Physics Condensed Matter, accepted for publication (2018).

114. Y. Tian, J. Du, D. Hu, W. Zheng, W. Han, “Densification effects on porous silica: a molecular dynamics study”, Scripta Materialia, in press (2018).

113. X. Lu, L. Deng, C. Huntley, M. Ren, P.-H. Kuo, T. Thomas, J. Chen, J. Du, “Mixed network former effect on structure, physical properties, and bioactivity of 45S5 bioactive glasses: an integrated experimental and molecular dynamics simulation study”, Journal of Physical Chemistry B, in press. doi: 10.1021/acs.jpcb.7b12127 (2018).

112. S. Gin, M. Collin, M. Fournier, T. Charpentier, M. Moskura, L. Deng, M. Ren, J. Du, and Pierre Frugier, “Structure of international simple glass and properties of passivating layer formed in circumneutral pH conditions”, Nature Partner Journal Materials Degradation, 2 4 (2018).

111. L. Deng, J. Du, “Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations”, Journal of Chemical Physics, 148 024504 (2018).

110. B. Dong, E. Echeverria, A. Oyelade, D. Converse, J. Silva, J.M. Rimsza, J. Du, M.S. Drivera, B. Hayworth, N. Shaod, Y. Gaod, Wai-Ning Mei, P.A. Dowben, J.A. Kelber, "Chemical and electronic structure of composite films deposited by plasma-enhanced chemical vapor deposition from orthocarborane and pyridine source compounds", Journal of Electron Spectroscopy and Related Phenomena, 223 21-28 (2018).

109. N. Stone-Weiss, E. M. Pierce, R. E. Youngman, O. Gulbiten, N. J. Smith, J. Du, A. Goel, “Understanding the structural drivers governing glass - water interactions in borosilicate based model bioactive glasses”, Acta Biomaterilia, 65 436-449 (2018).

108. W. Sun, J. Jha, N. Shepherd, J. Du, “Interface structures of ZnO/MoO3 and their effect on workfunction of ZnO surfaces from first principles calculations”, Computational Material Science, 141 162-269 (2018).

107. M. Ren, L. Deng, J. Du, “Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 476 162-169 (2017).

106. J. Du and J. Rimsza, “Atomistic computer simulations of water interactions and dissolution of inorganic glasses”, Nature Partner Journal Materials Degradations, 1 (1) 16 pp1-12 (2017).

105. X. Lu, D. Schriber, J. Neeway, J. Ryan, J. Du, “Effects of Optical Dopants and Laser Wavelength on Atom Probe Tomography Analyses of Borosilicate Glasses”, Journal of American Ceramic Society, 100 4801-4815 (2017).

104. R. Ma , J. Zhao , X. Chen , X. Qiao , X. Fan, J. Du and X. Zhang, “Stabilization of ultra-small [Ag2]2+ and [Agm]n+ nano-clusters through negatively charged tetrahedrons in oxyfluoride glass networks: To largely enhance the luminescence quantum yields”, Physical Chemistry and Chemical Physics, 19 22638-22645 (2017).

103. J. Rimsza, J. Du, “Interfacial Structure and Evolution of the Water-Silica Gel System by Reactive Force Field Based Molecular Dynamics Simulations”, Journal of Physical Chemistry C, 121 11534-11543 (2017).

102. N. A. Deskins, J. Du, P. Rao, “The Structure and electronic properties of reduced amorphous titania”, Physical Chemistry and Chemical Physics, 19 (2017) 18671-18684.


101. J. Jha, W. Sun, J. Du, N. Shepherd, “Mechanisms of AZO workfunction tuning for anode use in OLEDs: surface dipole manipulation with plasma treatments versus nanoscale WOx and VOx interfacial layers", Journal of Applied Physics, 121 185304 (2017).

100. X. Lu, L. Deng, P.-H. Kuo, M. Ren, I. Buterbaugh, J. Du, “Effects of Boron Oxide Substitution on the Structure and Bioactivity of SrO-Containing Bioactive Glasses”, Journal of Material Science, 52 8793-8811 (2017).

99. M. Ren, L. Deng, J. Du, “Surface structures of sodium borosilicate glasses from molecular dynamics simulations”, Journal of American Ceramic Society, 100 2516-2524 (2017).

98. H. Li, T. Charpentier, J. Du, S. Vennam, “Composite Reinforcement: Recent Development of Continuous Glass Fibers”, International Journal of Applied Glass Science, 8, 23-36 (2017).

97. Y. Tian, J. Du, W. Han, X. Zu, X. Yuan and W. Zheng, “Thermal conductivity of vitreous silica from molecular dynamics simulations: the effects of force field, heat flux and system size”, Journal of Chemical Physics, 146 054504 pp1-8 (2017).

96. W. Sun, J. Du, “Structural stability, electronic and thermodynamic properties of VOPO4 polymorphs from DFT+U calculations”, Computational Material Science, 126 326-335 (2017).

95. J. M. Rimsza, J. Yeon, A.C.T. van Duin, and J. Du, “Water-nanoporous silica interactions: comparison of ReaxFF and ab initio based molecular dynamics simulations”, Journal of Physical Chemistry C, 120 24803-24816 (2016).

94. L. Deng and J. Du, “Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses”, Journal of Non-Crystalline Solids, 453 177-194 (2016).

93. Y. Tian, J. Du, X. Zu, W. Han, X. Yuan, W. Zhang, “UV-induced modification of fused silica, insights from reactive force field based molecular dynamics simulations”, AIP Advances, 6 095312 pp1-6 (2016).

92. X. Lu, J. J. Neeway, J. R. Ryan, J. Du, “Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses”, Journal of Non-Crystalline Solids, 452, 161-168 (2016).

91. J. Zhao, R. Ma, X. Chen, B. Kang, X. Qiao, J. Du, X. Fan, U. Ross, C. Roiland, A. Lotnyk, L. Kienle, and X. Zhang, “From phase separation to nano-crystallization in fluorosilicate glasses: structural design of highly luminescent glass-ceramics”, Journal of Physical Chemistry C, 120, 17726-17732 (2016).

90. M. Ren and J. Du, “Structural origin of the thermal and diffusion behaviors of lithium aluminosilicate crystal polymorphs and glasses”, Journal of American Ceramic Society, 99 2823-2833 (2016).

89. W. Sun and J. Du, “Structure, energetics, and electronic properties of stacking fault defects in ilmenite-structured ZnTiO3”, Modeling and Simulation in Materials Science and Engineering, 24 065015 (19pp) (2016).

88. J. Jitendra, R. Santos-Ortiz, W. Sun, J. Du, N. Shepherd, “Electro-optical performance of molybdenum oxide modified AZO anodes in OLEDs: a comparison to ITO”, Materials Express, 6 (3) 289-294 (2016).

87. Q. Sun, T. Yang, L. Yang, K. Fan, S. Peng, X. Long, X. Zhou, X. Zu, J. Du, “First-principles study on the adsorption and dissociation of H2 molecules on Be (0 0 0 1) surfaces”, Computational Materials Science, 117 251-258 (2016).


86. S. Chattopadhyay, S. D. Kelly, T. Shibata, M. Balasubramanian, S. G. Srinivasan, J. Du, R. Banerjee, P. Ayyub, “Local structure, composition, and crystallization mechanism of a model two-phase ‘composite nanoglass’”, Journal of Chemical Physics, 144 064503 (2016).

85. J. Gao, R. Ma, J. Zhao, Q. Xu, X. Qiao, J. Du, X. Fan, “Non-bridging oxygen dependent redox and spectroscopic properties of Cu species in phosphosilicate glasses”, Journal of Alloys and Compounds, 664 331-337 (2016).

84. R. Man, J. Gao, Q. Xu, S. Cui, X. Qiao, J. Du and X. Fan, “Eu2+ promoted formation of molecule-like Ag and enhanced white luminescence of Ag/Eu-codoped oxyfluoride glasses”, Journal of Non-Crystalline Solids, 432 348-353 (2016).

83. J. Rimsza, L. Deng, J. Du, “Molecular dynamics simulations of nanoporous silica and organosilicate glasses using reactive force field (ReaxFF)”, Journal of Non-Crystalline Solids, 431 103-111 (2016).

82. J. Du and Y. Xiang, “Investigating the structure-diffusion-bioactivity relationship of strontium containing bioactive glasses using molecular dynamics based computer simulations”, Journal Non-Crystalline Solids, 432 35-40 (2016).

81. J.M. Rimsza, Y. Li, F. Pasquale, J. Kelber and J. Du, “Chemical bonding in carborane/aromatic co-polymers: a first-principles analysis of experimental photoemission spectra”, Molecular Simulations, 42 39-46 (2016).

80. J. Rimsza, J. Du, “ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica”, Journal of American Ceramic Society, 98 [12] 3748-3757 (2015).

79. Q. Sun, Y. Ye, T. Yang, L. Yang, S. Peng, X. Long, X. Zhou, X. Zu, J. Du, “ab initio study of intrinsic defects and diffusion behaviors in solid molecular hydrogens”, The European Physical Journal B, 88 [12] 1-8 (2015)

78. J. Rimsza, J. Du, “Surface reactions and structural evolution of organosilicate glass under Ar plasma bombardment”, Computational Material Science, 110 287-294 (2015).

77. J. Jha, R. Santos-Ortiz, J. Du, N. Shepherd, “The influence of MoOx gap states on hole injection from Aluminum doped Zinc Oxide with nanoscale MoOx surface layer anodes for OLEDs”, Journal of Applied Physics, 118 065304 (2015).

76. Y. Ye, L. Yang, T. Yang, J. Nie, S. Peng, X. Long, X. Zu, J. Du, “ab initio study of structural and mechanical property of solid molecular hydrogens”, The European Physical Journal B 88 161 1-8 (2015).

75. W. Sun, Y. Li, J. Jha, N. Shepherd, J. Du, “Effect of surface adsorption and non-stoichiometry on the workfunction of ZnO surfaces: a first principles study”, Journal of Applied Physics, 117, 165304 (2015).

74. Q. Liu, G. Wu, M. Wang, X. Zhao, and J. Du, “High second-order nonlinearity by p-n junction formation in plasma enhanced chemical vapor deposition deposited hydrogenated amorphous silicon thin films”, Applied Physics Letter, 106, 061905 (2015).

73. S. Kapoor, Â. Semitela, A. Goel, Y. Xiang, J. Du, A. H. Lourenço, D. M. Sousa, P. L. Granja, J. M. F. Ferreira, “Understanding the composition-structure-bioactivity relationships in diopside (CaO•MgO•2SiO2)-tricalcium phosphate (3CaO•P2O5) glass system”, Acta Biomaterilia, 15, 210-226 (2015).

72. C. Chen, J. Du, “Lithium Ion Diffusion Mechanism in Lithium Lanthanum Titanate Solid-State Electrolytes from Atomistic Simulations”, Journal of American Ceramic Society, 98, 534-542 (2015).

https://scholar.google.com/citations?view_op=view_citation&hl=en&user=W42aYG4AAAAJ&sortby=pubdate&citation_for_view=W42aYG4AAAAJ:tS2w5q8j5-wC

https://scholar.google.com/citations?view_op=view_citation&hl=en&user=W42aYG4AAAAJ&sortby=pubdate&citation_for_view=W42aYG4AAAAJ:tS2w5q8j5-wC

http://www.sciencedirect.com/science/article/pii/S1742706115000021



71. H. Karimi, Y. Zhang, S. Cui, R. Ma, G. Li, Q. Wang, J. Zhao, X. Qiao, J. Du, X. Fan, Spectroscopic properties of Eu-doped oxynitride glass–ceramics for white light LEDs, Journal of Non-Crystalline Solids, 406, 119-126 (2014).

70. R. Santos-Ortiz, J. K. Jha, W. Sun, G. Nyandoto, J. Du and N. D. Shepherd, “Defect structure and chemical bonding of p-type ZnO:Sb thin films prepared by pulsed laser deposition”, Semiconductor Science and Technology, 29, 115019 (6pp) (2014).

69. H. Kazi, J. Rimsza, J. Du, J. Kelber, “Ar ions and oxygen plasma interactions of amine terminated organosilicate glass (OSG): a combined experimental and ab initio simulations study”, Journal of Vacuum Science and Technology A, 32, 051301 (7pp) (2014).

68. L. Kokou, J. Du, “Short and medium range structures of Cerium Aluminophosphate Glasses: A Molecular Dynamics Study”, Journal of Non-Crystalline Solids, 403, 67-79 (2014).

67. G. Broglia, C. Mugoni, J. Du, C. Siligardi, M. Montorsi, “Lithium Vanado-Phosphate Glasses: Structure and Dynamics Properties Studied by Molecular Dynamics Simulations”, Journal of Non-Crystalline Solids, 403, 53-61 (2014).

66. J. Rimsza, J. Kelber, J. Du, “Mechanisms of oxygen plasma damage of amine and methyl terminated organosilicate low-k dielectrics from ab initio molecular dynamics simulations”, Journal of Physics D: Applied Physics, 47, 335204 (6pp) 2014.

65. W. Sun, V. Ageh, T. Scharf, J. Du, “Experimental and Computational Studies on Stacking Faults in Zinc Titanate”, Applied Physics Letter, 104, 241903 (5pp) (2014).

64. L. B. Skinner, C. J. Benmore, J. K. R. Weber, J. Du, J. Neuefeind, S. K. Tumber, and J. B. Parise, “Low cation coordination in oxide melts”, Physical Review Letter, 112, 157801 (2014).

63. J. K. Jha, R. Santos-Ortiz , J. Du, N. D. Shepherd, “Semiconductor to metal transition in degenerate ZnO: Al films and the impact on its carrier scattering mechanisms and bandgap for OLED applications”, Journal of Materials Science: Material for Electronics, 25, 1492-1498 (2014).

62. J. R. Rimsza, J. Du, “Structural and Mechanical Properties of Nano-porous Silica”, Journal of American Ceramic Society, 97, 2772-2781 (2014).

61. J. K. R. Weber, C. J. Benmore, L. B. Skinner, J. Neuefeind, S. K. Tumber, G. Jennings, L. J. Santodonato, D. Jin, J. Du, J. B. Parise, “Measurements of liquid and glass structures using aerodynamic levitation and in-situ high energy X-ray and neutron scattering”, Journal of Non-Crystalline Solids, 383 49-51 (2014).

60. Q. Liu, B. Poumellee, R. Cortes and J. Du, “Second harmonic generation in N-doped H:SiO2 films by poling under x-ray irradiation”, Journal of Physics D: Applied Physics, 46, 505102, (2013).

59. C. Zhu, C-C Chen, J. Du, M. R. Sawaya, M. C. Scott, P. Ercius, J. W. Ciston, and J. Miao, “Towards three-dimensional structural determination of amorphous materials at atomic resolution”, Physical Review B, 88, 100201(R) (2013).

58. Y. Xiang, J. Du, M. M. Smedskjaer, J. C. Mauro, “Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations”, Journal of Chemical Physics, 139, 044507 pp1-17 (2013).

57. M. Chaudhari, J. Tiley, R. Banerjee, J. Du, “Site preference and interaction energies of Co and Cr in gamma prime Ni3Al: a first-principles study”, Modelling and Simulation in Materials Science and Engineering, 21, 055006 (2013).

56. Y. Xiang, J. Du, L. B. Skinner, C. J. Benmore, A. W. Wren, D. J. Boyd and M. R. Towler, “Structure and diffusion of ZnO–SrO–CaO–Na2O–SiO2 bioactive glasses: a combined high



http://iopscience.iop.org/0965-0393/21/5/055006

http://iopscience.iop.org/0965-0393/21/5/055006


energy X-ray diffraction and molecular dynamics simulations study”, RSC Advances, 3 5966-5978 (2013).

55. F. L. Pasquale, Y. Li, J. Du. J. Kelber, “Novel alloy polymers formed from ortho-carborane and benzene or pyridine”, Journal of Physics Condensed Matter, 25 105801 (8pp) (2013).

54. L. B. Skinner, C. J. Benmore, J. K. R. Weber, S. Tumber, L. Lazareva, J. Neuefeind, L. Santodonato, J. Du, J. B. Parise, “Structure of Molten CaSiO3: Neutron Diffraction Isotope Substitution with Aerodynamic Levitation and Molecular Dynamics Study”, Journal of Physical Chemistry B, 116 13439-13447 (2012).

53. C. Bonhomme, C. Gervais, N. Folliet, F. Pourpoint, C. C. Diogo, J. Lao, E. Jallot, J. Lacroix, J.-M. Nedelec, D. Iuga, J. V. Hanna, M. E. Smith, Y. Xiang, J. Du, and D. Laurencin, “87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses”, Journal of American Chemical Society, 134 12611-12628 (2012).

52. J. Du and C.-H. Chen, “Structure and lithium ion diffusion in lithium silicate glasses and at their interfaces with lithium lanthanum titanate crystals”, Journal of Non-Crystalline Solids, 358 3531-3538 (2012).

51. L. Kokou, J. Du, “Rare Earth Ion Clustering Behavior in Europium Doped Silicate Glasses: Simulation Size and Glass Structure Effect”, Journal of Non-Crystalline Solids, 358 3408-2417 (2012).

50. M. Chaudhari and J. Du, “Reaction mechanisms of oxygen plasma interaction with organosilicate low-k materials containing organic crosslinking groups”, Journal of Vacuum Science and Technology A, 30 061302 (7pp) (2012).

49. M. Chaudhari, A. Singh, P. Gopal, S. Nag, G.B. Viswanathan, J. Tiley, R. Banerjee and J. Du, “Site occupancy of chromium in the γ'-Ni3Al phase of nickel-based superalloys: a combined 3D atom probe and first-principles study”, Philosophical Magazine Letters, 92 495-506 (2012).

48. J. Mauro and J. Du, “Achieving long time scale simulations of glass-forming systems”, Computational and Theoretical Chemistry, 987 122–133 (2012).

47. J. Du, R. Davanathan, L. René Corrales, W. J. Weber, “First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs”, Computational and Theoretical Chemistry, 987 62–70, (2012).

46. T. Cundari, J. Du, S. Srinivasan, A. Wilson, “Preface to special issue: Applications of Computational Chemistry in Materials Science and Materials Chemistry”, Computational and Theoretical Chemistry, 987 1 (2012).

45. J. Du and Y. Xiang, “Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses”, Journal of Non-Crystalline Solids, 358 1059-1071 (2012).

44. Q. Liu and J. Du, "Origin of thermally induced second harmonic generation in PbO–B2O3 glasses," Optical Letters 37 860-862 (2012).

43. F-L Kuo, Y. Li, M. Solomon, J. Du and N. D. Shepherd, “Work function tuning of zinc oxide films by argon sputtering and oxygen plasma: an experimental and computational study”, Journal of Physics D Applied Physics, 45 065301 (7pp) (2012).

42. J. L. Rygel, Y. Chen, C. G. Pantano, J. Du, L. Kokou, R. Woodman, and J. Belcher, “Local Structure of Cerium in Aluminophosphate and Silicophosphate Glasses”, Journal of American Ceramic Society, 94 2442-2451 (2011).

http://pubs.acs.org/doi/abs/10.1021/jp3066019

http://pubs.acs.org/doi/abs/10.1021/jp3066019


41. M. Chaudhari and J. Du, “Reaction Mechanisms of Thermal Atomic Oxygen Interaction with Organosilicate Low k Dielectric Materials from ab initio Molecular Dynamics Simulations”, Journal of Vacuum Science and Technology A, 29 031303 pp 1-6 (2011).

40. Y. Xiang and J. Du, “Effect of Strontium Substitution on the Structure of 45S5 Bioglasses”, Chemistry of Materials, 23 2703-2717 (2011).

39. J. Du, L. Kokou, J. R. Rygel, Y. Chen, C. Pantano, R. Woodman and J. Belcher, “Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulations”, Journal of American Ceramic Society, 94 2393-2401 (2011).

38. J. Du and L. Kokou, “Europium Environment and Clustering in Europium Doped Silica and Sodium Silicate Glasses”, Journal of Non-Crystalline Solids, 357 2235-2240 (2011).

37. J. A. Johnson, C. J. Benmore, D. Holland, J. Du, B. Beuneu and A. Mekki, “Influence of Rare-earth Ions on SiO2–Na2O–RE2O3 Glass Structure”, Journal of Physics: Condensed Matter, 23 065404 (13pp) (2011).

36. C.J. Benmore, J.K.R. Weber, M.C. Wilding, J. Du and J.B. Parise, “Temperature Dependent Structural Heterogeneity in Calcium Silicate Liquids”, Physical Review B, 82, 224202 (6pp) (2010).

35. J. Du and P. Kroll, “Electronic Structure and Interfacial Properties of Germanium Nano-clusters Embedded in Amorphous Silica”, Journal of Non-Crystalline Solids, 356, 2448-2453, (2010).

34. D. Mei, J. Du and M. Neurock, “First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions”, Industrial and Engineering Chemical Research, 49, 10364–10373 (2010).

33. J. Y. Hwang, A. R. P. Singh, M. Chaudhari, J. Tiley, Y. Zhu, J. Du, and R. Banerjee, “Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes”, Journal of Physical Chemistry C, 114 10424-10429 (2010).

32. K. S. Raines, S. Salha, R. L. Sandberg, H. Jiang, J. A. Rodriguez, B. P. Fahimian, H. C. Kapteyn, J. Du and J. Miao, “Three-dimensional Structure Determination from a Single View”, Nature 463, 214-217 (2010).

31. M. Chaudhari, J. Du, S. Behera, S. Manandhar, S. Gaddam, and J. Kelber, “Fundamental Mechanisms of Oxygen Plasma-induced Damage of Ultralow-k Organosilicate Materials: The Role of Thermal 3P Atomic Oxygen”, Applied Physics Letter 94 1-4 (2009).

30. J. Du, C. Benmore, L. R. Corrales, R. Hart, R. Weber, “A Molecular Dynamics Simulation Interpretation of Neutron and X-ray Diffraction Measurements on Single Phase Y2O3–Al2O3 Glasses”, Journal of Physics Condensed Matter, 21 205102 (9pp) (2009).

29. J. Du, “Molecular Dynamics Simulations of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses”, Journal of American Ceramic Society, 92 87-95 (2009).

28. F. Gao, J. Du, E. J. Bylaska, M. Posselt, W. J. Weber, “ab initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide”, Applied Physics Letters, 90 221915 (2007).

27. J. Du and L. R. Corrales, K. Tsemekhman, J. Bylaska, “Electron, Hole and Exciton Self-trapping in Germanium-doped Silica Glass from DFT Calculations with Self-interaction Correction”, Nuclear Instruments and Methods in Physics Research B, 255 188-194 (2007).

26. J. Du and L. R. Corrales, “Erbium Implantation in Silica Glass Studied by Molecular Dynamics Simulation”, Nuclear Instruments and Methods in Physics Research B, 255 177-182 (2007).


25. R. Devanathan, P. Durham, J. Du, L. R. Corrales, E. M. Bringa, “Molecular Dynamics Simulation of Amorphization of Forsterite by Cosmic Rays”, Nuclear Instruments and Methods in Physics Research B, 255 172-176 (2007).

24. J. Du and L. R. Corrales, “Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data”, Journal of Non-Crystalline Solids, 353 210-214 (2007).

23. J. Du, R. Devanathan, L. R. Corrales, W. J. Webber, and A. N. Cormack, "Short- and Medium-range Structure of Amorphous Zircon from Molecular Dynamics Simulations", Physical Review B, 74 214204 (2006).

22. J. Du and L. R. Corrales, "Characterization the Structural and Electronic Properties of Crystalline Lithium Silicates from DFT Calculations", Journal of Physical Chemistry B, 110 (45) 22346-22352 (2006).

21. J. Du and L. R. Corrales, "ab initio Molecular Dynamics Study of the Structure, Dynamics, and Electronic Properties of Lithium Disilicate Melt and Glass", Journal of Chemical Physics, 125 114702 (2006).

20. J. Du and L. R. Corrales, "Compositional Dependence of the First Sharp Diffraction Peaks of Alkali Silicate Glasses", Journal of Non-Crystalline Solids, 352 3255-3269 (2006).

19. L. R. Corrales and J. Du, "Characterization of Ion Distributions near the Surface of Sodium Containing and Sodium Depleted Calcium Aluminosilicate Glass Melts", Journal of American Ceramic Society, 89 36-41 (2006).

18. L. R. Corrales and J. Du, "Thermal Kinetics of Glass Simulations", Physics and Chemistry of Glasses, 46 420-424 (2005).

17. J. Du and L. R. Corrales, "The First Sharp Diffraction Peaks in Silicate Glasses: Structure and Scattering Length Dependence", Physical Review B, 72 092201 (2005).

16. J. Du and A. N. Cormack, "Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surface," Journal of American Ceramic Society, 88 2532-2539 (2005).

15. J. Du and A. N. Cormack, "The Structure of Erbium Doped Sodium Silicate Glasses," Journal of Non-Crystalline Solids, 351 2263-2276 (2005).

14. J. Walker, A. Michtich, J. Du, N. Karkare, S. Saha, "A Bioglass Based Bone Substitute Material: A Preliminary Study". International Journal of Medical Implants and Devices, 1, 35-38 (2005)

13. J. Du and A. N. Cormack, "The Medium Range Structure of Sodium Silicate Glasses," Journal of Non-Crystalline Solids, 349 66-79 (2004).

12. A. N. Cormack, J. Du, and T. R. Zeitler, "Sodium Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," Journal of Non-Crystalline Solids, 323 147-154 (2003).

11. J. Du and A. N. Cormack, "Structure Study of Rare Earth Doped Vitreous Silica by Molecular Dynamics Simulation," Radiation Effects & Defects in Solids, 157 789-794 (2002).

10. A. N. Cormack, J. Du, and Z. R. Todd, "Alkali Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," Physical Chemistry and Chemical Physics, 43193-3197 (2002).

9. M. Montorsi, C. Leonelli, M. C. Menziani, J. Du, and A. N. Cormack, "Molecular DynamicsStudy of Zirconia Containing Glasses," Physics and Chemistry of Glasses, 43 [2] 137-142 (2002).


8. A. N. Cormack and J. Du, "Molecular Dynamics Simulation of Soda-Lime-Silicate Glasses," Journal of Non-Crystalline Solids, 293-295 283-289 (2001).

7. J. Yu, X. Zhao, J. Du, and W. Chen, "Preparation, Microstructure and Photocatalytic Activity of the Porous TiO2 Anatase Coating by Sol-Gel Processing," Journal of Sol-Gel Science and Technology, 17 [2] 163-171 (2000).

6. J. Yu, X. Zhao, Q. Zhao, J. Du, “XPS investigation of TiO2 photocatalytic thin films”, Chinese Journal of Materials Research, 2 7 (2000).

5. J. Zhang, J. Du, X. Zhao, and K. Xie, "Structure Study of Ge-As-Te Glass by X-Ray Diffraction and Reverse Monte Carlo Computer Simulation," Journal of Inorganic Materials, 14 [3] 23-26 (1999).

4. K. Xie, J. Zhang, J. Du, and X. Zhao, "Glass Formation of As2Te3 Based Novel Chalcohalide Glasses," Journal of Wuhan University of Technology, 20 [4] 1-5 (1999).

3. J. Du, W. Lin, and X. Zhao, "The Preparation and Optical Properties of Silver Containing Polarizing Glasses," Acta Optica Sinica, 19 [5] 689-693 (1999).

2. J. Du, J. Zhang, and X. Zhao, "Structural Study of Chalcogenide Glasses by Reverse Monte Carlo Computer Simulation," Chinese Journal of Material Research, 12 [2] 191-194 (1998).

1. J. Du and X. Zhao, "The Influence of the Copper Valence on the Properties of Sb2Se3-Cu2Se-CuI Chalcohalide Glasses," Chinese Journal of Material Research, 11 99-101 (1997).

Peer Reviewed Conference Proceedings: 18. C.D. Taylor, A. Samin, W. Windl, J. Du, J. Wang, “Theory and design for novel corrosion

resistant alloys”, Corrosion 2017, National Association of Corrosion Engineers (NACE) annual meeting, pp1-5, (2017).

17. J. Rimsza and J. Du, “Analysis of Surface Reactions of Organosilicate During Ar Plasma Bombardment”, SRC TECHCON Proceeding, Austin, Texas, pp 1-4, (2015).

16. H. Kazi, R. James, S. Gaddam, U. Chiluwal, J. Simca, J. Du and J. Kelber, “Organosilicate Glass Dielectric Films with Backbone Carbon: Enhanced Resistance to Carbon Loss in Plasma Environments”, IEEE Proceedings, Interconnect Technology Conference / Advanced Metallization Conference (IITC/AMC), 237-239, (2014).

15. J. R. Rimsza and J. Du, “Structure and Mechanical Properties of Nanoporous Organosilicatete Low k Dielectric Materials”, SRC TECHCON Proceeding, Austin, Texas pp 1-4, (2013).

14. M. Chaudhari and J. Du, “ab Initio Molecular Dynamics Simulations of Oxygen Plasma – Low k Surface Interactions”, SRC TECHCON Proceeding, Austin, Texas, pp 1-4, (2011).

13. Y. Xiang and J. Du, “Structure and Dynamic Properties of Bioactive Glasses for Bioactive Coatings”, Proceeding of 27th Southern Biomedical Engineering Conference (SBEC), 1-4 (2011).

12. M. Chaudhari, J. Du, J. Tiley, and R. Banerjee, “Density Functional Theory Based Calculations of Site Occupancy in the Gamma Prime Ni3Al Phase of Nickel Based Super Alloys”, Proceeding of 1st World Congress on Integrated Computational Materials Engineering (ICME), 151-158 (2011).

11. Y. Li and J. Du, “First Principle Calculations of Electronic Properties of Pentacene and Perfluoro-Pentacene”, Proceedings of Material Science and Technology (MS&T 2010), 656-667 (2010).

10. J. Du and M. Chaudhari, “First principles molecular dynamic simulations of oxygen plasma etching of organosilicate low dielectric materials”, Strategic Materials and Computational Design, Ceramic Engineering and Science Proceedings, Vol. 31, issue 10, pp 1-7 (2010).


9. J. Du, “Structure and Properties of Rare Earth Aluminosilicate Glasses, a Molecular Dynamics Simulation”, XIII North American Thermal Analysis Society Annual Meeting Proceeding 1-6 (2009).

8. J. Du, “Molecular Dynamics Simulations of Displacement Cascades in Single and Polycrystalline Zirconia”, American Institute of Physics Conference Proceeding, Vol. 1099, 981-984 (2009).

7. J. Walker, A. Michtich, J. Du, N. Karkare, S. Saha, "A New Multiphase Injectable Bone Substitute", in Proceeding of Trans. 22nd Southern Biomedical Engineering Conference and Symposium on Aortic Valve Sparing Surgery (Charlotte, NC), 145-148 (2003)

6. A. N. Cormack, J. Du and T. Zeitler, “Molecular Modeling of Glasses”, in Proceeding of 19th International Congress on Glass (Edinburgh, UK), 266-70, 2001.

5. H. Zhang, J. Du, and X. Zhao, "Study of Second Homonic Generation (SHG) of Electrically Poled and Electron Beam Irritated PbO-SiO2-K2O Glasses," in Proceeding of 3rd National Conference on Functional Materials and Their Applications (Chongqing), 182-184 (1999).

4. J. Du, J. Zhang, K. Xie, and X. Zhao, "The Progress of Chalcogenide Glass Fibers for Infrared Transmission," in Proceeding of 8th Conference on Optical Fiber Communication and the 9th Seminar on Integrated Optics of China (Wuhan), 503-506 (1997).

3. W. Chen, J. Du, and X. Zhao, "Study on the Photocatalytic Activity of the Porous Nano- Structured TiO2 Thin Film Prepared by Sol-Gel Method," in Proceeding of Material Science and Engineering meeting on Sol-Gel Science, 257-261 (1997).

2. J. Liu, J. Du, and X. Zhao, "Reverse Monte Carlo Computer Simulation Method and Its Application in the Structural Study of Te-As-Ag Chalcogenide Glasses," in Proceeding of 4th Conference on Applied Mathematics (Shanghai), 624-628 (1996).

1. J. Du and X. Zhao, "Some Properties of Sb2Se3-Cu2Se-CuI Chalcogenide Glasses," in Proceeding of XVII International Congress on Glasses (Beijing), 5 647-652 (1995).

Technical Reports: 5. J. Du, L. Kokou, Yun Li, “Physical Modeling of Cerium Doped Cover Glasses”, Technical

Report to AFRL (June 1, 2010). 4. J. Du, L. Kokou, Yun Li, “Density Functional Theory Calculations of Charge Trapping in

Glasses without Cerium Ions”, Technical Report to AFRL (April 30, 2010). 3. J. Du and L. Kokou, “Molecular Dynamics Simulations of Cerium Doped Phosphosilicate,

Aluminophosphate and Aluminophosphosilicate Glasses”, Technical Report to AFRL (Feb. 1, 2010).

2. J. Du and L. Kokou, “Molecular Dynamics Simulations of Cerium Doped Aluminophosphate and Aluminosphosphosilicate Glasses”, Technical Report to AFRL (Oct. 30, 2009).

1. J. Du and L. Kokou, A. Hwang, “Molecular Dynamics Simulations of Cerium Doped Aluminophosphate Glasses”, Technical Report to AFRL (Aug. 1, 2009).

MEDIA REPORT OF DR. DU’S RESEARCH • Front page report on Denton Record Chronicle, “Window to the Future” by Candace Carlisle

on the research on bioactive glasses and Dr. Du’s National Science Foundation award. (6/14/2009).

• Editorial Opinion on Denton Record Chronicle, “Through a glass brightly at UNT” on Dr. Du’s research on bioactive glasses. (6/17/2009).

http://www.dentonrc.com/sharedcontent/dws/drc/localnews/stories/DRC_bioglass_0614.7ad49f4e.html

http://www.dentonrc.com/sharedcontent/dws/drc/opinion/editorials/stories/DRC_Editorial_0617.8c22bd67.html


• UNT News Release, “UNT professor to study materials used to repair, restore bones” by Sarah Bahari on Dr. Du’s NSF project on bioactive glasses research. (5/26/2009)

• UNT News Release, “Engineering researcher helps develop new 3D imaging method” by Sarah Bahari on Dr. Du’s research published on Nature on 3-dimensional imaging (12/17/2009).

• Feature on UNT Research “At one-billion of a meter, scientists create on the cutting edge” by Randena Bulstrand on Dr. Du’s research on nano-materials and nano-technology, (Page 42-43, Volume 20, 2011).

• Report “Study of Glass Composition” on NSF GOALI Project with Corning Inc. to study the mixed glass former effect in glasses in Ceramic Industry, (Page 28, Issue 3, Vol. 16. March, 2012).

• UNT News release, “UNT engineer part of collaboration receiving $10 million for nuclear waste disposal research” on Dr. Du’s DOE EFRC project on nuclear waste glass study, (Nov. 29, 2016).

PRESENTATIONS Invited Seminars or Presentations: 1. Invited talk, “Corrosion of glasses for nuclear waste disposal”, Environmental Engineering

Symposium, AIChE Dallas Section, Richardson TX (Oct. 27, 2017). 2. Invited talk, “Atomistic computer simulations of nuclear waste materials”, Symposium on

Materials Issues in Nuclear Waste Management: Nuclear Waste Process Analysis and Modeling, MS&T 2017 Pittsburg, PA (Oct. 8-12, 2017).

3. Invited talk, “Structure of rare earth containing phosphate, aluminophosphate, and phosphosilicate glasses, insight from molecular dynamics simulations”, The 9th International Conference on Borate Glasses, Crystals and Melts and the 2nd International Conference on Phosphate Materials, Oxford, UK (July 24-28, 2017).

4. Invited talk, “First principles and classical computer simulations of organosilicate glass hybrid materials”, Advanced Functional Materials and Computational Materials Workshop, Wuhan, China (June 23-25, 2017).

5. Invited talk, “Radiation induced structural and property changes of borosilicate nuclear waste glasses”, International Workshop on Laser and Ion Beams Interactions with Materials (LIBIM 2017), Chengdu, China (June 18-21, 2017).

6. Invited talk, “Structural design of oxyfluoride glasses and glass-ceramics from atomistic simulations: from phase separation to nanocrystallization”, 12th Pacific Rim Conference on Ceramic and Glass Technology, Waikoloa, Hawaii, (May 23, 2017).

7. Seminar, “Understanding complex material structures and behaviors from atomistic computer simulations”, Department of Materials Science and Engineering, University of California Davis, Davis, CA (Nov. 17, 2016).

8. Invited talk, “Glass and glass-ceramic lithium ion solid state electrolytes: integrated computational and experimental studies”, Materials Science and Technology (MS&T 2016), Salt Lake City UT (Oct. 26, 2016).

9. Seminar, “Alloy chemistry and chemical bonding in nickel based alloys from first principles calculations”, Bejing University of Science and Technology, Beijing, China (Oct. 19, 2016).

10. Seminar, “Defects and lithium ion conduction mechanism in solid state electrolyte ceramics”, Dalian Jiaotong University, Dalian, China (Oct. 17, 2016).

11. Seminar, “Defects and lithium ion conduction mechanism in lithium lantahnum titatnate solid state electrolytes”, Wuhan University of Technology, Wuhan, China (Oct. 14, 2016).

http://web3.unt.edu/news/story.cfm?story=11485

http://web3.unt.edu/news/story.cfm?story=11700

http://www.unt.edu/untresearch/2010-2011/advancing-nanotechnology.htm

https://news.unt.edu/news-releases/unt-engineer-part-collaboration-receiving-10-million-nuclear-waste-disposal-research


12. Seminar, “Atomistic simulations of defects in functional ceramics: understanding complex structures and their impact on properties”, University of Texas Arlington, Arlington, Texas (Sept. 23, 2016).

13. Invited talk, “Structures and properties of multicomponent oxide glasses with mixed glass formers from molecular dynamics simulations”, American Ceramic Society Glass and Optical Materials Division annual meeting (May 24, 2016).

14. Seminar, “Rare earth doped multicomponent oxide glasses: structure insights from atomistic computer simulations”, Chinese Academic of Sciences Shanghai Institute of Optics and Fine Mechanics (April 11, 2016).

15. Invited talk, “Water/glass interactions from ab initio and ReaxFF based molecular dynamics simulations”, The 3rd Glass Materials Atomistic Simulations International Symposium, Wuhan, China (April 5, 2016).

16. Invited talk, “Challenges in molecular dynamics simulations of multicomponent oxide glasses with mixed glass formers”, Sandia Glass Summit, Albuquerque, NM (Jan. 8, 2016).

17. Invited talk, “Molecular dynamics simulations of multicomponent oxide glasses with mixed glass formers”, Computational Design of Ceramics and Glasses Symposium, MS&T 2015, Columbus, OH (Oct. 7, 2015).

18. Colloquium, “Defects in nanostructured ceramic functional materials: insights from computer simulations”, College of Nanoscale Science and Engineering, SUNY Polytechnic (Sept. 18, 2015).

19. Seminar, “Atomistic Computer Simulations of Glass Materials: the Mixed Glass Former Effect on the Structure and Properties of Multicomponent Oxide Glasses”, Institute of Industrial Sciences, University of Tokyo, Tokyo, Japan (July 23, 2015).

20. Seminar, “How Atomistic Modeling and Simulations Contribute to Our Understanding of Functional Materials”, School of Science and Technology, Meiji University, Tokyo, Japan (July 22, 2015).

21. Seminar, “Structure, Mechanical Properties and Plasma Interactions of Nanoporous Organosilicate Glasses”, School of Science and Technology, Meiji University, Tokyo, Japan (July 21, 2015).

22. Seminar, “The Mixed Glass Former Effect in Oxide Glasses: Molecular Dynamics Simulations”, School of Materials Science and Engineering, Zhejiang University, Hangzhou China (July 14, 2015).

23. Seminar, “Radiation Induced Defects and Defect Processes in Ceramic from Atomistic Computer Simulations”, University of Electronic Science and Technology of China, Chengdu, China (July 11, 2015).

24. Invited talk, “Reaction Mechanisms of Oxygen Plasma Interactions with Dielectric Mateials from ab initio Molecular Dynamics Simualtions”,2nd International Workshop on Laser and Ion Beams Interactions with Materials, Chengdu, China (July 10, 2015).

25. Seminar, “Computer Simulations of 2D Defects in Nanostructured Ceramics Functional Materials”, Northwestern Polytechnic University, Xian, China (July 3, 2015).

26. Invited talk, “Molecular Dynamics Simulations of the Structure and Mechanical Properties of Nanoporous Silica and Organosilicate Glasses”, 2nd International Workshop on Challenges of Atomistic Simulations of Glass and Amorphous Materials, Wuhan, China (June 24, 2015).


27. Invited talk, “Atomistic Computer Simulations of Glasses and Melts: Experimental Validation and Structure Interpretation”, NOMAD Aerodynamic Levitator Workshop 2015, Oak Ridge National Lab, Oak Ridge, TN (Feb. 10, 2015).

28. Invited talk, “Functional materials for energy and environment applications: from all solid state battery to nuclear waste disposal”, PACCAR Energy Forum, UNT, Denton, Texas (Feb. 6, 2015).

29. Invited talk, “Insights of structure and property correlations of aluminosilicate glasses from atomistic simulations”, Symposium UU: Structure-Property Relations in Amorphous Solids, MRS Fall Meeting, Boston, MA (Dec. 2, 2014).

30. Invited talk, “Chemical bonding and site preference of Co and Cr in the gamma prime Ni3Al phase of nickel based super alloys”, 2nd International Conference on Metallic Materials and Processing, Las Vegas, NV (Sept. 29, 2014).

31. Invited talk, “Atomistic computer simulations study of mixed glass former effect on the structure and properties of multicomponent oxide glasses”, 2nd Glass Summit and Atomistic Simulations Symposium, Wuhan, China (Aug. 22, 2014).

32. Seminar, “Radiation induced defect and defect processes in amorphous silica: mechanistics from computer simulations”, Department of Physics, University of Electronic Science and Technology of China, Chengdu, China (Aug. 19, 2014).

33. Invited lecture, “Computer simulations of Glass Materials”, Ph.D. Short Course “Structure and topology of Disordered Materials”, Aalborg University, Aalborg, Denmark (Aug. 13, 2014).

34. Invited lecture, “Short and medium range structures of glasses, what we can learn from atomistic computer simulations”, PhD School of Multiscale Computer Simulation and Characterization in Materials and Life Science, University of Modena and Reggio Emilia, Italy (May 13, 2014).

35. Invited lecture, “Simulating properties of glasses, from ionic diffusion to mechanical properties”, PhD School of Multiscale Computer Simulation and Characterization in Materials and Life Science, University of Modena and Reggio Emilia, Italy (May 15, 2014).

36. Invited lecture, “ab initio molecular dynamic simulations, tricks and treats”, PhD School of Multiscale Computer Simulation and Characterization in Materials and Life Science, University of Modena and Reggio Emilia, Italy (June 3, 2014).

37. Invited lecture, “Challenges in modeling multicomponent glasses, from display to bioactive glasses”, PhD School of Multiscale Computer Simulation and Characterization in Materials and Life Science, University of Modena and Reggio Emilia, Italy (June 5, 2014).

38. Seminar at Department of Materials Science and Engineering, Iowa State University, “Ionic diffusion mechanism and structural correlation in crystalline and amorphous solid electrolytes”, Ames, IA (March 2014).

39. Seminar at Institute of Industrial Science, Tokyo University, “Rare earth ion environment and clustering in silicate, aluminate and phosphate glasses”, Tokyo, Japan (May 2013).

40. ASM North Texas Chapter meeting, “Modeling and simulations in materials research: from nickel based super alloys to bioactive glasses”, Dallas, TX (Feb. 2013).

41. TMS 2013 142nd Annual Meeting and Exhibitions, “Structure and Ionic Diffusion in Novel Bioactive Glasses”, San Antonio, TX (March 2013).

42. 37th International Conference on Ceramics and Composite Materials, “Lithium ion diffusion in fast ion conducting lithium lanthanum titanate ceramics”, Daytona Beach, FL (Jan. 2013).


43. NSF IMI Day, “Structure and diffusion in bioactive glasses: bridging simulation and experiment”, Lehigh University, Bethlehem, PA (Sept. 2012).

44. XVIII International Symposium on Non-oxide and New-Optical Glasses, “Structure and rare earth ion clustering behaviors in oxide and oxyfluoride glasses”, Saint Malo, France (July 2012).

45. Seminar, “Understanding the structure of amorphous materials and amorphous/ crystalline interfaces using atomistic computer simulations”, Shenyang National Laboratory of Material Science and Institute of Metal of Chinese Academy of Science, Shenyang, China (July 2012).

46. Workshop on Challenges in the Atomistic Modeling of Glasses, “Challenges in MD simulations of multicomponent oxide glasses”, Strasbourg, France (June 2012).

47. 36th International Conference on Ceramics and Composite Materials, “Laser deposition of bioactive glasses on titanium alloys”, Daytona Beach, FL (Jan. 2012).

48. Material Science and Technology (MS&T 2011), “Elucidating the structure and properties of glasses: contributions from recent computer simulations”, Columbus, OH (Oct. 2011).

49. Mini-symposium on Bioactive Glasses at Queen Mary University of London, “Structural and dynamic properties of strontium containing bioactive glasses”, London, UK (June, 2011).

50. Material Science and Technology (MS&T 2010), “Effect of Strontium Substitution on the Structure and Diffusion Behaviors of Bioactive Glasses”, Houston, TX (Oct. 2010).

51. Department of Chemistry, University of North Texas (UNT), “Window to the Future: Insight on the Structure and Properties of New Functional Glasses from Computer Simulations”, Denton, TX (Sept. 2010).

52. 2010 National Institute of Standards and Technology (NIST) Workshop on Atomistic Simulations for Industrial Needs, “Molecular Dynamics Simulations of Multi-component Oxide Glasses”, Gaithersburg, MD (July, 2010).

53. Wuhan University of Technology, Key Laboratory of Silicate Materials Research, “First Principles Calculations of Phase Transition and Electronic Properties of Ceramics and Semiconductor Embedded in Amorphous Silica”, Wuhan, China (June, 2010).

54. Chinese Building Materials Academy, “Computer Simulations and Applications in Glass Researches”, Beijing, China (June, 2010).

55. Shanghai Institute of Optics, Chinese Academy of Science, “Computer simulations of radiation induced defect formation and rare earth ion clustering in silicate glasses”, Shanghai, China (June, 2010).

56. American Ceramic Society Glass and Optical Materials Division meeting (GOMD 2010), “Understanding the Structures and Properties of Silicate and Aluminosilicate Glasses from Classical and ab initio Molecular Dynamics Simulations”, Corning, NY (May, 2010).

57. Beijing University of Aeronautics and Astronautics, Department of Physics, “Molecular Dynamics Simulations of Energetic Particle Interaction with Materials”, Beijing, China (Aug. 2009).

58. Wuhan University of Technology, Key Laboratory of Silicate Materials Research, “Understanding the Structure and Dynamic Properties of Glass Materials using Atomistic Computer Simulations”, Wuhan, China (Aug. 2009).

59. University of North Texas, Materials Science and Engineering Seminar Series, “From Glass to Polycrystalline Ceramics: How Modeling and Simulations Contribute to Our Understanding of Engineering Materials”, Denton, TX (Nov. 2008).

http://casmg2012.u-strasbg.fr/IMG/pdf/Abstract-Du.pdf

http://casmg2012.u-strasbg.fr/IMG/pdf/Abstract-Du.pdf


60. 20th International Conference on the Application of Accelerators in Research and Industry (CAARI), “Molecular Dynamics Simulations of Radiation Induced Structure Changes during Ion Implantation in Oxide Ceramics”, Fort Worth, TX (Aug. 2008).

Contributed Presentations: 61. W. Sun*, M. Ren, L. Deng, J. Du, “Structures and properties of spinel MgAl2O4/glass

interfaces from molecular dynamics computer simulations”, Symposium on Materials Issues in Nuclear Waste Management: Nuclear Waste Process Analysis and Modeling, MS&T 2017 Pittsburg, PA (Oct. 8-12, 2017).

62. P.-S. Kuo*, J. Du, “Molecular Dynamics Simulations of LAGP Solid Electrolytes”, AVS Texas Chapter Conference, Denton, Texas (Aug. 15, 2017).

63. P.-S. Kuo*, J. Li, J. Du, “Compositional effect on the conductivity and crystallization of NASCON-type Li1+xAlxGe2-x(PO4)3 (x=0.1-0.8) glass-ceramics solid state electrolytes”, poster presentation, AVS Texas Chapter Conference, Denton, Texas (Aug. 15, 2017).

64. L. Deng*, J. Du, “Structures and properties of boroaluminosilicate glasses from molecular dynamics simulations”, Materials Science and Technology (MS&T 2016), Salt Lake City UT (Oct. 26, 2016).

65. M. Ren*, J. Du, “Structure features of sodium borosilicate glasses from molecular dynamics simulations”, Materials Science and Technology (MS&T 2016), Salt Lake City UT (Oct. 26, 2016).

66. W. Sun*, Y. Li, J. Jha, N. Shepherd, J. Du, “First principles study of on teffect of surface adsorption and non-stoichiometry on the workfunction of ZnO surfaces”, Materials Science and Technology (MS&T 2016), Salt Lake City UT (Oct. 26, 2016).

67. X. Lu*, J. Neeway, J. Ryan, J. Du, “Influence of transition metal oxide on the properties and dissolution behaviors of simplified high-level nuclear waste glasses”, American Ceramic Society Glass and Optical Materials Division annual meeting (May 24, 2016).

68. P. Kuo*, J. Du, “Effect of composition and heat treatment on the microstructure and properties of Li1+xAlxGe2-x(PO4)3 NASICON structured glass-ceramics solid-state electrolytes”, American Ceramic Society Glass and Optical Materials Division annual meeting (May 24, 2016).

69. J. M. Rimsza*, J. Du, “Interfacial behavior and dissolution gel structures of silicate glasses from ReaxFF and ab initio based computer simulations”, American Ceramic Society Glass and Optical Materials Division annual meeting (May 25, 2016).

70. J. M. Rimsza*, J. Du, “Diffusion and Interaction of Water in Nanoporous Silica from Ab Initio Simulation”, Computational Design of Ceramics and Glasses Symposium, MS&T 2015, Columbus, OH (Oct. 8, 2015).

71. J. Jha*, R. Santos-Ortiz, W. Sun, J. Du, N. Shepherd, “Aluminum Doped Zinc Oxide (AZO) with Nanoscale MoOx for Anode Applications in OLEDs: The Role of MoOx Gap States on the Hole Injection Mechanism”, Semiconductor Heterostructures: Theory, Growth, Characterization, and Device Applications, MS&T 2015, Columbus, OH (Oct. 8, 2015).

72. J. Du*, E. Petrokovski, L. Calvez, “Structure and properties of GeGaSe chalcogenide glasses from ab initio molecular dynamics simulations”, XIV International Conference on Physics of Non-Crystalline Solids, Niagra Falls, NY (Sept. 20-25, 2015).

73. M. Ren*, J. Du, “Molecular dynamics simulations of structures and lithium diffusion in LiAlSi2O6 glass and crystals”, XIV International Conference on Physics of Non-Crystalline Solids, Niagra Falls, NY (Sept. 20-25, 2015).


74. J. Du*, L. Deng, M. Ren, “Structure and diffusion properties of boroaluminosilicate nuclear waste glasses”, 2015 ACerS GOMD – DGG joint meeting on Glass and Optical Materials, Miami, FL (May 17-21, 2015).

75. J. M. Rimsza*, J. Du, C. Bonhomme, C. Gervais, C. Coelho Diogo, C. Sassoye, “Development and analysis of amorphous calcium pyrophosphate structure models”, 2015 ACerS GOMD – DGG joint meeting on Glass and Optical Materials, Miami, FL (May 17-21, 2015).

76. L. Deng* and J. Du, “Molecular dynamics simulations of borate and borosilicate glasses”, 2015 ACerS GOMD – DGG joint meeting on Glass and Optical Materials, Miami, FL (May 17-21, 2015).

77. Y. Xiang, J. Du*, “Modeling Silicate Glasses by Combining Reverse Monte Carlo and Molecular Dynamics Simulations”, Materials Science and Technology (MS&T 2014), Pittsburgh, PA (Oct. 13-16, 2014).

78. W. Sun, J. Du*, “First Principles and Empirical Calculations of Stacking Fault Energies in ZnTiO3 Ceramics”, Materials Science and Technology (MS&T 2014), Pittsburgh, PA (Oct. 13-16, 2014).

79. J. Rimsza*, J. Du, “ab initio Molecular Dynamics Simulations of Argon Plasma – Organosilicate Glass Surface Interactions”, Materials Science and Technology (MS&T 2014), Pittsburgh, PA (Oct. 13-16, 2014).

80. L. Deng, J. Du, “Molecular Dynamics Simulations of Borate and Borosilicate Glasses”, Materials Science and Technology (MS&T 2014), Pittsburgh, PA (Oct. 13-16, 2014).

81. J. Du* and J. Rimsza, “Structure and properties of nanoporous silica and organosilicate glasses”, Jeju, Korea (Aug. 24-28, 2014).

82. J. Du* and Ye Xiang, “Effect of SrO and ZnO on the structure and diffusion of bioactive glasses”, 1st Joint Meeting of GDD - ACerS GOMD, Aachen, Germany (May 25-30, 2014).

83. J. Rimsza* and J. Du, “Study of water/nanoporous silica interactions from ab initio simulations”,1st Joint Meeting of GDD - ACerS GOMD, Aachen, Germany (May 25-30, 2014).

84. G. Broglia*, C. Mugoni, C. Siligardi, M. Montorsi, J. Du, “Structural insight on electrical conductivity in lithium vanadium phosphate glasses by molecular dynamics simulations”, 1st Joint Meeting of GDD - ACerS GOMD, Aachen, Germany (May 25-30, 2014).

85. J. Du* and M. Chaudhari, “Site Preference and Interaction Energies of Co and Cr in Gamma Prime Ni3Al: A First Principles Study”, 2nd World Congress on Integrated Computational Materials Engineering (ICME), Salt Lake City, UT (July 7-11, 2013).

86. J. Du* and C. Chen, “Lithium ion diffusion in LiLaTiO4 ceramics: a computational study”, 10th Pacific Rim Conference on Ceramic and Glass Technology & GOMD 2013 Glass and Optical Materials Annual Meeting. San Diego, CA (June 2-7, 2013).

87. Y. Xiang* and J. Du, “Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations”, 10th Pacific Rim Conference on Ceramic and Glass Technology & GOMD 2013 Glass and Optical Materials Annual Meeting. San Diego, CA (June 2-7, 2013).

88. Y. Xiang* and J. Du, “Molecular dynamics simulations of the structural changes in sodium alumino-silicate glasses from persoda to peralumina compositions”, 10th Pacific Rim Conference on Ceramic and Glass Technology & GOMD 2013 Glass and Optical Materials Annual Meeting. San Diego, CA (June 2-7, 2013).


89. W. Sun* and J. Du, “Bulk and Surface properties of zinc titanate crystals from first principles calculations”,37th International Conference on Ceramics and Composite Materials, Daytona Beach, FL (Jan. 2013).

90. J. Du* and C. Chen, “Effect of electrical field and defects on lithium ion diffusion in lithium silicate glasses and lithium lanthanum titanate solid electrolytes interfaces”, Engineering Conference International (ECI) on Functional Glasses for Energy and Information Applications, Sicily, Italy (Jan. 6-11, 2013).

91. J. Du*, Leopold Kokou, “Structure and properties of yttrium aluminate and yttrium aluminosilicate glasses from molecular dynamics simulations”, XIII Physics of Non-Crystalline Solids (PNCS), Yi Chang, China (Sept. 2012).

92. Y. Xiang*, J. Du, “The structural role of ZnO in strontium containing bioactive glass: molecular dynamics simulations”, American Ceramic Society Glass and Optical Materials Division meeting, S. Louis, MO (May 2012).

93. J. Du*, Y. Li, 36th International Conference on Ceramics and Composite Materials, “Effect of surface absorbents and defects on work function of ZnO: a first principles calculation study”, Daytona Beach, FL (Jan. 2012).

94. J. Du* and C. Chen, 19th University Conference on Glasses, “Lithium ion diffusion in lithium silicate glasses and at the glass – LiLaTiO4 crystal interfaces”, Troy, NY (Aug., 2011).

95. L. Kokou* and J. Du, 19th University Conference on Glasses, “Rear earth ion local structure and clustering behavior of europium doped silica and sodium silicate glasses”, Troy, NY (Aug., 2011).

96. J. Du and M. Chaudhari*, 1st World Congress on Integrated Computational Materials Engineering (ICME), “Density Functional Theory Based Calculations of Site Occupancy in the Gamma Prime Ni3Al Phase of Nickel Based Super Alloys”, Seven Springs, PA (July, 2011).

97. J. Du* and L. Kokou, American Ceramic Society Glass and Optical Materials Division meeting (GOMD 2011), “Effect of field strength of cations on aluminum coordination number in aluminosilicate glasses”, Savannah, GA (May, 2011).

98. J. Du* and Y. Xiang, 27th Southern Biomedical Engineering Conference (SBEC), “Structure and Dynamic Properties of Bioactive Glasses”, Arlington, TX, (April, 2011).

99. Y. Li* and J. Du, American Physical Society (APS) Annual Meeting, “Surface Structure and Work Function of ZnO Based on First Principles DFT Calculations”, Dallas, TX (March, 2011).

100. J. Du*, “Interfacial behaviors of semiconductor nano-particles embedded in amorphous matrix”, Nanotechnology and Materials Science and Engineering Multinational Workshop, Denton, TX (June, 2011).

101. L. Kokou*, Y. Li, and J. Du, American Physical Society (APS) Annual Meeting, “Structure of charge trapping in cerium-doped aluminophosphate and phosphosilicate glasses: combining molecular dynamics simulations and DFT calculations”, Dallas, TX (March, 2011).

102. Y. Xiang* and J. Du, American Physical Society (APS) Annual Meeting, “Computational study on ionic diffusion and dynamic properties in silicate and bioactive glasses”, Dallas, TX (March, 2011).


103. J. Du* and M. Chaudhari, American Physical Society (APS) Annual Meeting, “Thermodynamic properties of ZrSiO4 polymorphs from DFT based ab initio phonon calculations”, Dallas, TX (March, 2011).

104. M. Chaudhari* and J. Du, Material Science and Technology (MS&T 2010), “First principals calculations of site occupancy in γ’-Ni3Al super alloys”, Houston, TX (Oct. 2010).

105. Y. Li* and J. Du, Material Science and Technology (MS&T 2010), “First principles calculations of structure and electronic properties of molecule crystal semiconductors”, Houston, TX (Oct. 2010).

106. L. Kuo* and J. Du, Material Science and Technology (MS&T 2010), “Reactive Force Field (ReaxFF) simulations of the surface of silica and water/silica interfaces”, Houston, TX (Oct. 2010).

107. Y. Xiang* and J. Du, Material Science and Technology (MS&T 2010), “Molecular Dynamics Simulations of the Structure and Diffusion of Strontium Substituted Bioactive Glasses”, Houston, TX (Oct. 2010).

108. J. Du*, L. Kokou, and Y. Li, Material Science and Technology (MS&T 2010), “Structure and electronic properties of cerium doped phosphate glasses”, Houston, TX (Oct. 2010).

109. J. Du* and L. Kokou, 11th International Symposium of Non-oxide and New Optical Glasses (ISNOG2010), “Local Environment and Clustering of Rare Earth Ions in Doped Silica and Silicate Glasses”, Ningbo, China (June, 2010).

110. J. Du* and Y. Xiang, American Ceramic Society Glass and Optical Materials Division meeting (GOMD 2010), “Effect of Strontium on the Atomic Structure and Ion Diffusion of Bioactive Glasses: a Molecular Dynamics Simulation Study”, Corning, NY (May, 2010).

111. J. Du*, L. Kokou, and Y. Li, American Ceramic Society Glass and Optical Materials Division meeting (GOMD 2010), “The Environments of Cerium ions in Cerium Doped Phosphate Glasses: Combining MD Simulations and ab initio DFT Calculations”, Corning, NY (May, 2010).

112. J. Du* and M. Chaudhari, 34th International Conference and Exposition on Advanced Ceramics and Composites, “First principle molecular dynamics simulations of plasma etching of organosilicate low dielectric materials”, Daytona Beach, Florida (Jan., 2010).

113. J. Du*, 37th Annual Conference of North American Thermal Analysis Society (NATAS), “Short and Medium Range Glass Structure, and Mechanical Properties of Yttrium Aluminosilicate Glasses: a Molecular Dynamics Simulation Study”, Lubbock, TX (Sept. 2009).

114. J. Du*, XII International conference on Physics of Non-Crystalline Solids (PNCS), “Electronic structure and interface properties of Ge nano-cluster and Ge/Si core-shell cluster embedded in amorphous silica”, Igassu Falls, Brazil (Sept. 2009).

115. J. Du*, PACRIM8 Pacific Rim Conference on Glass and Ceramic Technology, “Molecular Dynamics Simulation of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses” Vancouver, Canada (June 2009).

116. J. Du*, Pennsylvania State University, Material Research Laboratory, “Atomic and Electronic Structure of Cerium Aluminophosphate Glasses”, University Park, PA (April 2009).

117. J. Du*, 2008 Glass and Optical Materials Meeting, “Fluorine distribution and structural relaxation in fluorine doped silica glasses”, Tucson, AZ (May 2008)

118. J. Du*, L. René Corrales, Kiril Tsemekhman, Eric J. Bylaska, 2008 Glass and Optical Materials Meeting, poster presentation, “Electronic Defects in Germanium Doped Silica


Glass Studied using Density Functional Theory Calculations with Self-interaction Correction”, Tucson, AZ (May 2008)

119. J. Du*, L. René Corrales, Kiril Tsemekhman, Eric J. Bylaska, 8th International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES), “Electron, Hole, and Exiton Self-trapping in Germanium Doped Silica Glass: a Density Functional Theory study”, poster presentation, Richland, WA (June, 2006)

120. J. Du* and L. René Corrales, 8th International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES), “Erbium Implantation in Silica Glass Studied by Molecular Dynamics Simulation”, Richland, WA (June, 2006)

121. J. Du* and L. René Corrales, Glass and Optical Material Meeting, “Structure, Dynamics and Electronic Properties of Lithium Disilicate Melt and Glass from ab initio MD simulation”, Greenville, SC (April 2006)

122. J. Du* and L. René Corrales, Material Research Society Fall meeting, “Local Molecular Structure of Erbium Implanted Silica Glasses”, oral presentation, Boston, MA (November 2005)

123. J. Du* and L. René Corrales, 2005 American Conference on Theoretical Chemistry (ACTC), “Compositional Dependence of the First Sharp Diffraction Peak in Alkali Silicate Glasses”, poster presentation, Los Angeles, CA, (July 2005)

124. J. Du* and L. René Corrales, 107th Annual Meeting of the American Ceramic Society, “Compositional Dependence of the First Sharp Diffraction Peak in Silicate Glasses”, Baltimore, MD (April, 2005)

125. J. Du* and L. René Corrales, 2004 the American Ceramic Society Glass and Optical Materials Division Fall meeting, “Understanding the Structure of Lanthanum Aluminate Glasses by Computer Simulation”, poster presentation, Cape Canaveral, FL (Nov. 2004)

126. J. Du* and A. N. Cormack, 106th Annual Meeting of the American Ceramic Society, “Molecular Dynamics Simulations of Silica Melts”, Indianapolis, IN (April 2004)

127. J. Du* and A. N. Cormack, the American Ceramic Society Glass and Optical Materials Division Fall meeting, “A Structural Study of Erbium Doped Sodium Silicate Glasses by Molecular Dynamics Simulation”, Corning, NY (Oct. 2003)

128. J. Du* and A. N. Cormack, the American Ceramic Society Glass and Optical Materials Division Fall meeting, “Hydroxyl Groups in Bulk and Surface Vitreous Silica: A Molecular Dynamics Study”, Corning, NY (Oct. 2003)

129. J. Du* and A. N. Cormack, The 16th University Conference on Glass Science, “The Medium Range Structure of Sodium Silicate Glasses”, poster presentation, Troy, NY (Aug. 2003)

130. J. Du* and A. N. Cormack, 105th Annual Meeting of the American Ceramic Society, “Hydroxyl Groups in Silica and Sodium Silicate Glasses: A Molecular Dynamics Study”, Nashville, TN (April, 2003)

131. J. Du* and A. N. Cormack, the American Ceramic Society Glass and Optical Materials Division Fall meeting, “Hydroxyl Groups in Bulk and Surface Vitreous Silica: A Molecular Dynamics Study”, Pittsburg, PA (Oct. 2002)

132. J. Du* and A. N. Cormack, the American Ceramic Society Glass and Optical Materials Division Fall meeting, “Erbium Environment in Erbium/Sodium and Erbium/Phosphorus Co-doped Vitreous Silica”, oral presentation, Pittsburg, PA (Oct. 2002)

133. J. Du* and A. N. Cormack, 104th Annual Meeting of the American Ceramic Society, “Clustering in Erbium Doped and Erbium/Aluminum Co-Doped Vitreous Silica”, St. Louis, MO (April, 2002)


134. A. N. Cormack* and J. Du, The Fourth Pacific Rim Conference on Advanced Ceramics and Glasses, Ceramic Armor Materials by Design: PAC RIM 4, “The Structure of Rubidium-Cesium Silicate Glasses”, oral presentation, Maui, HI (Nov. 2001)

135. J. Du* and A. N. Cormack, 103th Annual Meeting of the American Ceramic Society, “Erbium Environment in Lightly Doped Vitreous Silica: Molecular Dynamics Study with Big Modeling Cell”, Indianapolis, IN (April 2001)

136. J. Du* and A. N. Cormack, 102th Annual Meeting of the American Ceramic Society, “Study of Structure of Soda-lime-silicate Glasses by Molecular Dynamics Simulation”, St. Louis, MO (April 2000).

Last updated: 3/5/2018

Documents

Dr. Jincheng Du Curriculum VitaeCV of Dr. Jincheng Du, Depart. Materials Sci. & Eng., UNT Page 2 of 27 1999 Science and Technology Progress Award of the Ministry of Education of China