COMPUTER AIDED INNOVATIONOF NEW MATERIALS II

Proceedings of the Second International Conference and Exhibition onComputer Applications to Materials and MolecularScience and Engineering - CAMSE '92Pacifico Yokohama, Yokohama, Japan, September 22-25, 1992

Part 1

Masao DOYAMADepartment of Materials Science and EngineeringThe Nishi Tokyo UniversityYamanashi, Japan

Junji KIHARADepartment of MetallurgyThe University of TokyoTokyo, Japan

Minoru TANAKADepartment of Engineering ScienceTohoku UniversitySendai, Japan

Ryoichi YAMAMOTOInstitute of Industrial ScienceThe University of TokyoTokyo, Japan

w1993

NORTH-HOLLANDAMSTERDAM • LONDON • NEW YORK • TOKYO

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CONTENTS

Preface v

Committees vii

Co-Sponsors x

Opening Address xi

PART 1

Symposium AINFORMATION TRANSFER AND INTEGRATION

Knowledge Discovery and Knowledge Probability Distribution for the EPIOS Spectroscopic KB-DSSJ.-E. Dubois 3

A Look at the Future of Chemical InformationS.R. Heller 11

Industrial Computational Chemistry, Its Domain and ScopeY.Arai 17

Strategic Use of Information - Toward Intelligent Material Design SystemsS. Ohsuga 21

The Multicategorical Structures of Information for Inferences and Reasoning in the Self-OrganizingInformation-Base System

Y. Fujiwara, Z.Q. Wang, S.Q. Zheng and Y.Q. Luan 27

Automatic Recognition of Graphical Data on Magnetic MaterialsM. Kojima, T. Nakamichi and Y. Kawazoe 33

Description and Inference of Microstructure in Material Database SystemN. Ono 37

An Application of Stereo Image Processing Technique to Corrosion Shape CharacterizationM. Yamamoto, K. Yoshida and A Nogami 41

Some Perspectives on the Mathematical Modelling of Materials Processing OperationsJ. Szekely and G. Trapaga 45

Materials Data for Computer-Assisted EngineeringJ. Rumble Jr 53

Integration of Different Levels of Information for Materials DesignS. Iwata 59

XIV

Integrated Materials Database System KIND at IMRY. Kawazoe, K. Ohno, H. Kamiyama, X. Hu, G. Kido, T. Nakamichi, R. Itoh, N. Mori, S. Wada,T. Itoh, Y. Akiyama and T. Nakanomyo 65

Database System for Basic Studies of New SuperconductorsK. Hoshimoto, T. Yokokawa, E. Nakada and S. Iwata 69

Utilization of Processing Information for Materials DesignH. Chen and S. Iwata 73

System Integration of a Corrosion Data SystemT. Ashino, A. Nogami and M. Yamamoto 77

Function and Utilization of Data-Free-Way System Distributed Database for Advanced NuclearMaterials

M. Fujita, Y. Kurihara, H. Nakajima, N. Yokoyama, E Ueno, S. Kano and S. Iwata . . . . 81

Construction of the Strength Database for New Metallic Materials and the Analyses of StrengthProperties P/M alloys

H. Nakayama, S. Sakaida, T. Tanaka, M. Jono and H. Makiura 85

Present Status and Future Direction of JAERI Material Performance Database (JMPD)H. Tsuji, N. Yokoyama, T. Tsukada and H. Nakajima 89

Problems in Statistical Treatment of Materials Life DataS. Nishijima and Y. Monma 93

Symposium BELECTRONIC STRUCTURE THEORY FOR MATERIALS RESEARCH

Ab Initio Simulations on Parallel ComputersM.C. Payne, I. Stich, R.D. King-Smith, J-S. Lin, A. De Vita, M.J. Gillan and L.J. Clarke . . 101

Linear-Augmented-Plane-Wave based Car-Parrinello Method and its Application to Cu SurfacesT. Oguchi and T. Sasaki 107

Molecular Dynamics Simulation of Atomic and Electronic Structures of Si(001) SurfaceT. Uda I l l

Separable Pseudopotential beyond the Kleinman-Bylander ApproximationM. Saito, O. Sugino and A. Oshiyama 117

First-Principles Molecular Dynamics Study of Pressure Induced Structural Phase Transition of SilicaK. Kobayashi, K. Kokko, K. Terakura and Y. Matsui 121

Ab Initio Molecular-Dynamics Study of Al Adsorption on the Si(001) SurfaceT. Yamasaki, M. Ikeda, Y. Morikawa and K. Terakura 125

Ga- and As-adsorbed Steps on Si(001) SurfacesT. Miyazaki 129

XV

Materials Design for Superlattices by Bond EngineeringT. Ohno and T. Ito 133

Ab-initio Approach to Atomic and Electronic Structures of Materials: Application to QoA. Oshiyama 137

Ab-initio Mixed-Basis Molecular Dynamics Simulation of QoH. Kamiyama, K. Ohno, Y. Maruyama and Y. Kawazoe 143

Polaron Excitations in Buckminsterfullerenes: Doped Qo and C70K. Harigaya 147

Nonadiabatic Vibronic Interaction in a Qo BallA Tachibana, S. Ishikawa, K. Yamaguchi and T. Yamabe 151

2-Dimensional Torus Benzenoids whose Electronic State Rapidly Converges to GraphiteH. Hosoya, Y. Tsukano, M. Ohuchi and K. Nakada 155

Chemical Applications of Density Functional Theory: Chemical ReactionsC. Sosa, C. Lee, J. Andzelm, E. Wimmer and R.A Eades 159

Bond Energies of Diatomic Molecules and Ionization Potentials of Light Molecules Calculated byUsing the Generalized Gradient Approximation

K. Kobayashi, K. Tago, N. Kurita and H. Kumahora 165

GGA Study of the Cohesive Properties of 3d Transition MetalsT. Asada and K. Terakura 169

Self-Interaction Correction to Local Spin Density ApproximationM. Arai and T. Fujiwara 173

Variational Monte Carlo Approach to Molecules Coupled with the Gaussian-basis Hartree-FockCalculation

S. Tsuneyuki 177

Novel Features of Scanning Tunneling Microscopy Revealed by the Local Density Functional ApproachM. Tsukada, K. Kobayashi and S. Watanabe 181

Green's Function Methods for Impurities in Metals and for Metallic InterfacesP.H. Dederichs, T. Hoshino, P. Lang and R. Zeller 187

First-principles Calculation on the Phase Stability of Cu-Pt AlloyS. Takizawa, T. Mohri and K. Terakura 193

Exact Many-atom Expansion for Bond order PotentialsM. Aoki and D.G. Pettifpr 197

Bond Polarity in Solids as Shown by the Electron Localization FunctionM. Kohout, A Savin, J. Flad, H. Preuss and H.G. von Schnering 201

LMTO-ASA Calculations of the Magnetocrystalline Anisotropy Energies of X/Co (X=Pd, Pt, Cu, Ag,Au) Multilayers

K. Kyuno, R. Yamamoto and S. Asano 205

XVI

Ab-initio Calculation of Electronic and Magnetic Properties of Hard Magnetic MaterialsM. Fahnle, K. Hummler, T. Beuerle and M. Liebs 209

First Principle Calculations of Magnetic Properties of Fei6N2H. Sawada, A Nogami and T. Matsumiya 213

Open Orbits Induced by Magnetic Breakdown in AluminiumH. Hosada, Y. Ueda, Y. Deguchi and T. Kino 217

Ab-initio Calculations of Nonlinear Optical Properties of Silicon and Germanium CompoundsM. Nakano, T. Yoshida, M. Okumura, T. Tsunekawa and K. Yamaguchi 221

Quantum Calculation of Molecular Orbitals for PZT Solid Solutions by DVXa Cluster MethodT. Kamiya, T. Tsurumi and M. Daimon 225

DV-Xa Calculation of X-ray fluorescence spectra of four- and six-fold coordination oxides of Mg, Al,Si and S

J. Kawai, E. Uda and M. Uda 229

Theoretical Study of Organic Magnetisms: Nitronyl Nitroxide and Related SpeciesM. Okumura, W. Mori and K. Yamaguchi 1785

Symposium CMOLECULAR DYNAMICS AND MONTE CARLO SIMULATIONS

Molecular Dynamics Simulation of Network Glasses and Algorithms on Parallel (SIMD and MIMD)Architectures

P. Vashishta, R.K. Kalia, W Jin, A. Nakano and D.L. Greenwell 235

Study on Slow Dynamics of Highly Supercooled Liquids and the Liquid-Glass Transition via MolecularDynamics Simulations

Y. Hiwatari, K. Uehara, T. Muranaka and H. Miyagawa 241

Molecular Dynamics Simulation of Molten Lithium Bromide (2)S. Itoh and I. Okada 247

A Molecular Dynamics Study on the Liquid-Glass Transition in Alkali MetasilicatesJ. Habasaki, I. Okada and Y. Hiwatari 251

Molecular Dynamics Methods in Studying Phase EquilibriaT.Cagin 255

Structure of Liquid-Vapor Interface of Water-Methanol MixtureM. Matsumoto and Y. Kataoka 261

Molecular Dynamics Simulations for Dissolution and Nucleation Processes of Alkali Halide Crystalsin Water

H. Ohtaki, M. Mikami and Y. Tago 265

Computer Simulations of Electrolyte Solution/Metal InterfacesK. Heinzinger . 269

XVII

Structural and Dynamic Study on Magnesium Chloride in Methanol by Molecular DynamicsSimulation

Y. Tamura, Y. Watanabe and K Heinzinger 275

M.D. Simulation of Short-range Order among Molecules in Supercritical Dilute Solution: SolvationStructure around Solute Molecule

M. Katagiri, S. Matsumoto and M. Tanaka 279

Generalized Compressibility and Enthalpy Diagrams for Lennard-Jones FluidsK. Nakanishi, M. Matsumoto, I. Fujihara and Y. Adachi 283

A Molecular Dynamics Study of Liquid Praseodymium and Neodymium near the Melting PointsT. Arai and I. Yokoyama 287

Nonequilibrium Molecular Dynamics Simulations of Oscillatory Couette FlowH. Komatsugawa and S. Nose 291

Dynamic Behavior of NaA Zeolite in the Diffusion and Separation Processes of O2 and N2 asInvestigated by Molecular Dynamics and Computer Graphics

M. Kubo and A Miyamoto 295

Molecular Dynamics Simulation of Structural Instability and Polarization Fluctation in FerroelectricPoly(Vinylidene Fluoride): Effects of a Method of Constant Electric Field

N.Takahashi 299

Molecular Dynamics Simulations of Nematic Liquid CrystalsS. Kuwajima, H. Noma and T. Ohsaka 303

Dynamics of the Nematic-Smectic A Phase TransitionT. Koda, H. Kimura and M. Doi 307

Dynamics of DNA in Gel ElectrophoresisM. Yagi, M. Matsumoto and M. Doi 311

Monte Carlo Simulation of Many-Arm Star Polymers in Three-Dimensional Good SolventsK. Ohno, X. Hu and Y. Kawazoe 315

Dynamic Simulation of New Cluster-Cluster Aggregation Model for the Sol-Gel Transition of SiO2

GlassM. Kudoh, X. Hu, K. Ohno and Y. Kawazoe 319

On the Stability of Clathrate HydrateH. Tanaka 323

A Molecular Dynamics Study on Structural Stability of Clathrate Hydrate CrystalsJ. Tabata, K. Kawamura, A Goto, T. Hondoh and S. Mae 329

Rotational State of NOJ Ion in Cubic FieldsY.Ozaki 333

Computer Simulation of the Deformation of NanocrystalsY. Mouri, J. Tajima, T. Takai and K. Nishioka 335

XVI11

Stress Formulae for Atomic Models of Crystals in Computer SimulationK. Shigemura, K. Nishioka and T. Takai 339

Effect of the Initial Temperature to the Critical Value of the Generalized Stress Intensity Factor byMolecular Dynamics

T. Tsuji, N. Noda and M. Sudou 343

Molecular Dynamics Simulation of Au MicroclustersT. Uchida, M. Matsui and M. Doyama 347

Molecular Dynamics Simulation of Ultra Thin Film GrowthH. Toyoda, M. Ohyabu, S. Mitani, M. Matsui and M. Doyama 351

Study of MBE Growth by the Path Probability Method and Monte Carlo SimulationsT. Uchida, T. Uchida and K. Wada 355

Probabilistic Modelling of Microstructure Formation in Solidification ProcessCh.-A Gandin and M. Rappaz 359

Monte Carlo simulation of Lattice Mismatched Heteroepitaxial GrowthM. Djafari Rouhani, AM. Gu6, M. Sahlaoui and D. Esteve 363

Atomic Ordering and Clustering in the Epitaxial Growth of III-V Semiconductor Alloys Studied byMonte Carlo Simulations

M. Ishimaru, S. Matsumura, N. Kuwano and K. Oki 367

Monte Carlo Simulation fo Molecular Beam EpitaxyS. Pal and D.P. Landau 371

Numerical Studies of Electron TransferM. Takasu and D. Chandler 375

Negative Sign Problem in Quantum Monte Carlo and the Reweighting MethodT. Nakamura, N. Hatano and H. Nishimori 379

Simulating Memory Retrieval Processes in an Associative MemoryH. Nishimori, T. Ozeki and I. Opris, 383

New Monte Carlo Methods of Computer Simulations in Statistical MechanicsR.H. Swendsen 389

Simulation Studies on Chiral OrderH. Kawamura 395

Relaxational Dynamics in 2D Ising and 3D Isotropic Heisenberg Spin GlassesK. Hukushima, H. Yoshino, K. Nemoto and H. Takayama 403

High Resolution Monte Carlo Study of Critical Behavior in the Three Dimensional Ising ModelD.P. Landau and AM. Ferrenberg 407

Numerical Study of the ±J Ising Model with a New Boundary Condition Conjugate to RandomlyOrdered States

Y. Ozeki 413

XIX

Numerical Study of the Ground State in Heisenberg Antiferromagnetic System on a Square LatticeY. Natsume and T. Toyoda 417

S=l Antiferromagnetic Heisenberg Chain in a Magnetic FieldT. Sakai 421

Monte Carlo-Spin Dynamics Simulation of 2d-3d Crossover in XY ModelC. Kawabata, M. Takeuchi and AR. Bishop 425

Random Three-State Potts Model: a Monte Carlo StudyY. Okabe and M. Kikuchi 429

Monte Carlo Studies of Compositional Ordering in Binary SemiconductorsB. Dunweg and D.P. Landau 433

Symposium DLATTICE DEFECTS AND DISORDERED MATERIALS: ATOMISTIC MODELING AND ATOM MANIP-ULATION

Calculation of the Properties of Elementary Atomic Defects in MetalsA Seeger and M. Fahnle 439

Vacancy-Impurity and Impurity-Impurity Interactions in Noble MetalsT. Hoshino, R. Zeller and P.H. Dederichs 447

Some Unsolved Problems of Hydrogen in MetalsY. Fukai 451

Diffusion Mechanisms in the Intermetallic Compound NiAlT. Wang, W Lai, O. Jin and M. Doyama 457

Atomic Scale Simulation of Extended Defect Formation under Irradiation using TransputersM. Djafari Rouhani, H. Idrissi-Saba, AM. Gue and D. Esteve 461

Ab-initio Calculation of Stacking-Fault and Twin-Boundary Energies of Face-Centred Cubic MetalsM. Fahnle, S. Schweizer, C. Elsasser and A Seeger 465

Calculation of the Structural Energy of Lattice Defects by the Recursion MethodA Gibson and R. Haydock 469

Application of the Embedded Atom Method to the Calculation of Lattice DefectsM.I. Baskes 475

Computer Simulation of Lattice Properties of Model QuasicrystalsT. Tei-Ohkawa, K. Edagawa, K. Masuda-Jindo and S. Takeuchi 481

Molecular Dynamics Study of Structure of QuasicrystalsY. Sasajima, H. Tanaka, H. Kashima and S. Ozawa 487

The Atomic and Electronic Structures of Grain Boundaries in Semiconductors and Ceramics: Tight-binding Studies of Grain Boundaries in Silicon and Silicon-Carbide

M. Kohyama and R. Yamamoto 491

XX

Grain-Boundary Electronic States by Multiple-Scattering TheoryE.C. Sowa and A Gonis 497

Simulations of Plastic Deformation of Copper Small Crystals using TV-Body PotentialM. Doyama 503

Elasticity and Fracture of Tubular Honeycombes Containing Random VacanciesS. Chan, S.G. Kim and P.M. Duxbury 509

Breakdown Properties of Random SystemsICOhashi 515

A Computer Simulation of Crack Extension in Beta Silicon Carbide at Finite TemperatureA Sawamura, Y. Watanabe and R. Yamamoto 519

Atomic Theory of Fracture of Crystalline Materials: Cleavage and Dislocation Emission CriteriaK. Masuda-Jindo, S.J. Zhou, R. Thomson and AE. Carlsson 525

Computer Simulation of the Dynamical Interaction Between a Dislocation and Radiation DefectsE. Kuramoto 531

Superlubricity: State of Vanishing FrictionM. Hirano and K. Shinjo 537

Computer Simulation of the Anomalous Elastic Behavior of Thin Films and SuperlatticesD. Wolf 543

Superdiffusion in Semiconductors - Electron Beam DopingT. Wada 553

Materials Issues and Device Degradation in III-V Alloy Semiconductor SystemO.Ueda 559

Ab Initio-Recursion Calculation and Its Application to Diamond FilmX. Shangda and P. Bicai 565

A Coherent Approach for Treating Impurity-Modified Near Surface LayersJ. Kapelewski 571

Lattice Parameter Change of Kr in Kr-Implanted and Annealed AlJ. Mitani, I. Hashimoto and H. Yamaguchi 575

Atomic Configuration, Stability and Impurity Vibrations of Carbon-Oxygen Complexes in CrystallineSilicon

C. Kaneta, Y. Shirakawa, H. Yamada-Kaneta, T. Sasaki and H. Katayama-Yoshida . . . . 579

Estimation of some Lattice Defect Properties in Ni3Al using the TB-Recursion MethodT. Shinoda, K. Masuda-Jindo and T. Suzuki 583

Simulation of Surface Diffusion and Binding of Copper Ad-Atom and their Clusters on (111) Plane ofCopper

M. Doyama 587

XXI

X-Ray Diffraction Patterns of Multiple-Structure Multilayered Cobalt/Noble Metal FilmsH. Yamane, Y. Maeno and M. Kobayashi 591

Simulation Studies of Fracture Pattern based on Energetics of Fracture ProcessS. Shimamura 595

Effective Stress Intensity Factor of an Atomistically Modeled Crack in Beta Silicon CarbideA Sawamura, Y. Watanabe and R. Yamamoto 599

Kink Dynamics in the Frenkel-Kontorova SystemI. Igarashi, A Takahashi and T. Munakata 603

Instability of High-Velocity Dislocations and Inertial Effects of Dislocations in High-ConcentrationFCC. Solid Solution Alloy Single Crystals

M. Sakamoto 607

Molecular Dynamics Simulation of Tensile Deformation in Single-Crystalline Alpha-IronT.Iwasaki, N. Sasaki, N. Chiba and Y. Abe 611

Atomic Structure and Energy of the {113} Interstitial Defects in SiliconM. Kohyama and S. Takeda 615

The Atomic and Electronic Structure of the {211} S=3 Twin Boundary in Cubic Silicon-CarbideM. Kohyama and R. Yamamoto 619

Computer Simulation of Peierls Stresses of a (001)[010] Slip System in Anthracene CrystalsN. Ide, I. Okada and K. Kojima 623

Influence of Cluster Size on the Nano-Mechanics of Tip-Substrate InteractionsH. Rafii-Tabar and Y. Kawazoe 627

Calculation of Peierls Potential of BCC Transition Metals by Tight-Binding Recursion MethodK. Masuda-Jindo and S. Takeuchi 631

Calculation of Electronic States of Dislocations in Semiconductors: Deep Level and EnhancedDislocation Motion

K. Masuda-Jindo 635

New Recursion Method with Non-Orthogonal Basis Functions: Application to Lattice Defects andDisordered Materials

S. Obata, K. Masuda-Jindo and Y. Fujita 639

Classified Calculations for Several Type Recursion Terms in the New Recursion MethodS. Obata 643

Computer Simulation Study on the Impurity Segregation at Extended Lattice Defects inSemiconductors

K. Masuda-Jindo and R. Yamamoto 647

Tight Binding Calculation of Tilt and Twist Boundaries in SiliconY. Watanabe, M. Kohyama and R. Yamamoto 651

XXII

Computer Simulation of the Interaction between a Moving Screw Dislocation and Self-InterstitialAtom in a FCC Metal

Y. Nakamura, T. Tsutsumi and E. Kuramoto 655

First Principles Electronic Theory for Lattice Distortion and Elastic Properties of Substitutional AlloysK. Masuda-Jindo, K. Kokko and K. Terakura 661

Simulation of Dislocation in a Discrete Peierls-Nabarro ModelK. Ohsawa, H. Koizumi, H.O.K. Kirchner and T. Suzuki 665

Calculations of Positron States in Novel SuperconductorsS. Ishibashi, N. Terada, M. Tokumoto, M. Hirabayashi, N. Kinoshita and H. Ihara 669

Visibility of Small Vacancy Cluster of the Size of 3 to 15 on Structure Images of High Resolution TEMY. Shimomura, I. Mukouda, S. Horiuchi and M. W Guinan 673

Expectation to Energy Selective Neutron Irradiation Test Facility (ESNIT) for the Study of DamageFormation of Fusion Reactor Materials

R. Nishiguchi, Y. Shimomura and M.W. Guinan 677

Symposium EPHASE DIAGRAMS

Calculation of Phase Diagrams for Commercial Aluminum AlloysL Kaufman 683

Integration of Phase Diagram Calculations into the Design of Multi-Component Iron Base AlloysAP. Miodownik 689

Computer Simulation of Pattern Formation on Phase Transitions in AlloysT. Eguchi, K. Shiiyama and H. Ninomiya 695

Computer Simulation of Phase Transformations and Microstructure EvolutionG. Inden, P. Franke and U. Knoop 701

Phase Diagrams of Fe-Base Ternary Ordering Alloy SystemsT. Miyazaki 707

Alloy Phase Stability and Diagrams from First PrinciplesJ.D. Becker and J.M. Sanchez 713

Theoretical Approach to the Phase Stability of III-V Semiconductor AlloysT. Mohri 719

Substitution Site of Alloying Elements in Ordered Precipitates of Nickel-Base AlloysM. Enomoto and H. Harada 725

Prediction of -y/V Equilibria in Multicomponent Ni-Based Superalloys SystemsN. Saunders 731

Continuous Displacement of "Lattice" AtomsR. Kikuchi and L.-Q. Chen 735

XXIII

Order-Disorder Transformations in Ni-Al AlloysM. Sluiter and P.E. A Turchi 739

Comparison of Non-Empirical Method and Semi-Empirical Method of the Calculation for III-VSemiconductor Alloy Phase Diagrams

K. Nakamura and T. Mohri 745

Phase Equilibria in III-V Quaternary Alloy Semiconductors Part I: III-III-III-V and III-V-V-VSystems

H. Ohtani, K. Ishida and T. Nishizawa 749

Phase Equilibria in III-V Quaternary Alloy Semiconductors Part II: III-III-V-V systemsH. Ohtani, K. Ishida and T. Nishizawa 753

Thermodynamic Assessment of the IIIB-VI Systems Using the Two-Sublattice Ionic Melt ModelD.N. Lee and C.-S. Oh 759

Landau Theory to Simulate the Stable and Metastable Phase Diagrams of ZrO2-Containing SystemsM. Yashima and M. Yoshimura 763

Experimental and Theoretical Investigations on the Phase Diagram in Fe-Al-Ge Ternary SystemT. Kozakai and T. Miyazaki 767

Modelling Reaustenitisation from Ferrite/Cementite Mixtures in Low-Alloy SteelsT. Akbay, R. Reed and M. Enomoto 771

Three-Dimensional Thermal Calculation of Phase Change Optical Disks Using Internal EnergyT. Ishizuka, S. Ohshima and Y. Iriye 775

Symposium FQUANTUM CHEMISTRY

A Quantum Chemical Reaction Design for Preparing Uniform a-SiC Films based on a Ab InitioMolecular Orbital Method

K. Sato, D. Yano, S. Iwabuchi, T. Hirano and H. Koinuma 781

Quantum-Chemical and Experimental Analyses on H2 Elimination from IrCI(H)2(CO)(PR3)2

H. Itagaki, Y. Nakaoki, T. Ogata, N. Koga, K Morokuma and Y. Saito 785

Electronic Structures of Higher Two-Photon Excited States of Conjugated PolymersY. Matsuzaki, K. Tanaka and T. Yamabe 789

Theoretical Models for Substituted QoN. Matsuzawa, D.A Dixon and T. Fukunaga 793

Calculation of Electronic Structure and Photoabsorption Spectra of Phosphine and ArsineH. Ishikawa, K Fujima and H. Adachi 797

Interpretation of the Substituent Effect on the Conformational Preference in 4H-1, 3, 2-Benzodioxaphosphorin 2-SuIfides with Ab Initio Molecular Orbital Calculations

Y. Kurita, C. Takayama and M. Sasaki 801

XXIV

Symposium GMOLECULAR MECHANICS

Toward a Better Understanding of Covalent BondsH.D. Thomas, K. Chen and N.L. Allinger 807

Free Energy Calculations in Molecular RecognitionW.C. Still 813

Simulation of Infrared Absorption and Raman Spectra by Molecular MechnicsK.Machida 817

Some Applications of Molecular Mechanics Calculations to Experimental Organic ChemistryC. Jaime 823

Prediction of Macrolactonization Results - Conformation Calculation of Macrolide Seco AcidDerivatives

T. Hamada 829

The DMC (Dynamic Monte Carlo) Approach to Searching Multi-Molecular Conformational SpaceS.D. Morley, N. Raj, D.E. Jackson and P.M. Williams 835

Rapid Semiempirical Calculation of the Electronic Band Structures of PolymersJJ.P. Stewart and M.B. Coolidge 839

An Efficient Algorithm for Finding Low-Energy Conformations of Chain MoleculesE. Osawa, H. Goto and M. Yamamoto 845

A New Steric Substituent Constant fis and its Application to the Evaluation of Steric EffectsM. Hirota, K. Sakakibara and I. Akai 849

Molecular Arrangement Simulation of Diacetylene-System Langmuir-Blodgett films using MolecularMechanics

H. Higashino, E. Mizoguchi and K. Ogawa 853

Combined Molecular Mechanics (MM2) and Molecular Orbital (AMI) Study of Periplanones andtheir Analogs

K. Shimazaki, M. Mori, K. Okada, T. Chuman, H. Goto, E. Osawa, K. Sakakibara and M. Hirota 857

Density Functional Calculations on the Geometries and Dissociation Energies of [M(H2O)6]2+ and

[MC12(H2O)4]; M2+ = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+

K. Waizumi, H. Ohtaki, H. Masuda, N. Fukushima and Y. Watanabe 861

XXV

PART 2

Symposium HCHEMOMETRICS AND CHEMICAL PATTERN RECOGNITION

The Universal Partial Least Squares, UNIPALS, Algorithm for Partial Least Squares, PLS, RegressionW.J. Dunn III 867

Analysis of Structure-Property Relationships of Light Stabilizers Using Pattern Recognition MethodsS. Daiba, H. Iizuka, K. Masuda, Y. Miyashita, O. Yaegashi and S. Sasaki 871

Pattern Recognition Approach to Structure-Insecticidal Activity Studies of Pyridine Derivatives UsingNew Graph Invariants

K. Sumi, N. Kikkawa, T. Yorifuji, T. Uchidoi, Y. Kawahata, Y. Miyashita, O. Yaegashi and S. Sasaki 875

Partial Least Squares Modelling of HMG-CoA Reductase InhibitorsY. Miyashita, Y. Shiraishi, K Hasegawa and S. Sasaki 879

Distance Geometry Approach to Quantitative Structure-Activity Relationships of a-ChymotrypsinInhibitors

K. Hasegawa, Y. Miyashita, S. Sasaki, N. Yokoo, K. Watanabe and M. Hirata 883

Application of the New Chemometric System SPECTRE to Quantitative Structure-ActivityRelationship (QSAR) in Agricultural Drug Design

H. Katsumi, M. Yoshida, Y. Kikuzono, C. Takayama and M. Marsili 887

Partial Least Squares (PLS) Analysis Of C-13 Chemical Shift DataJ.-I. Ishiyama, Y. Miyashita and S. Sasaki 891

Chemometrics as an Aid in Food Research and DevelopmentT.Aishima 895

Applicability of Neural Network to the Estimation of Acid Strength of Binary Mixed OxidesS. Kito, T. Hattori and Y. Murakami 901

The Effects of Molecular Width of Organic Solute on Membrane PermeabilityY. Kiso, T. Kitao, K. Jinno and M. Miyagi 905

Simplex Optimization for Separating Overlapped Model Peaks Involving Peak Area in DSC CurvesR. Uchida and S. Fujieda 909

APL-Implemented Compact and Generalized Program for Fast Fourier and Hadamard TransformsT. Nishikawa 913

Different Repression of (T70-Consensus-like Sequences in Coding Regions between Escherichia Coli andBacteriophages Genomes

S. Kanaya and Y. Kudo 917

Sequence Specificity of Translation Initiation Site in Escherichia coliY. Kudo, S. Kanaya and T. Ishikawa 921

Estimation of the Structure of the Species from UV/V Absorption Spectra Using Factor Analysis andMolecular Orbital Calculation

T. Ozeki, H. Morikawa and H. Kihara 925

XXVI

Chemometrics and Spectroscopy - "Practical Applications"K. Oshima, K. Oka and D. Pishva 931

The Recursive Optimal Filtering Estimation as a Powerful Chemometric TechniqueZ. Li, Y. Miyashita and S. Sasaki 935

Distortion Free Digital Filter for ChromatographyK-Yanagi 939

Symposium IORGANIC SYNTHESIS DESIGN AND STRUCTURE ELUCIDATION

Neural Network System for the Identification of Infrared SpectraK. Tanabe and H. Uesaka 943

PASEOS: Organic Structure Elucidation System for Expert ChemistsY. Kudo 949

The Role of Mass Spectral Data Base - What We Have To DoICMaeda 953

The Beilstein Information System is not a Reaction Database, or is it?CJochum 957

Models for the Representation of Knowledge about Chemical ReactionsJ. Gasteiger 963

The FORTUNITS System for Retrieving Organic Reactions based on Imaginary Transition StructuresS. Fujita, S. Hanai, M. Miyakawa, M. Takeuchi, S. Nakayama and T. Yasuda 967

Organic Synthesis Design System CASINOT. Uchimaru and K. Tanabe 973

Study of Reaction Path using Gradient Color Isoelectron Density Surface by means of CAChe WorkSystem

G.D. Purvis III and S. Negami 979

Symposium JCATALYTIC SCIENCE AND ENGINEERING

Shape-Selective Isopropylation of Naphthalene over Zeolite Catalysts - a Molecular Graphics andMolecular Mechanics Study

J.A Horsley, J.D. Fellmann, E.G. Derouane and CM. Freeman 985

Applications of Molecular Dynamics and Transition State Theory to the Simulation of Diffusion inZeolites

AT. Bell and D.N. Theodorou 991

Molecular Graphics Applied to the Investigations of Sorbates in ZeolitesD.P. Vercauteren, L. Leherte, DJ. \&nderveken and E.G. Derouane 997

xxvii

An Overview of Recent Scientific Progress in the Catalysis and Sorption ProjectJ.M. Newsam, M.W. Deem, CM. Freeman, A Gorman, A Ho, CM. KOlmel, S.M. Levine, Y.S. Li,R.J. Lindsay, J. Ng, K.M. Roberts, R.E Smith, R. Sorensen, L L Stockdale, R. Thomas, M.A vanDaelen, B. Vessal, J. Sauer, K.-P. Schroder and R.G. Bell 1003

Simulation Techniques for the Design and Characterization of Structural and Transport Properties ofMesoporous Materials

S.C Reyes and E. Iglesia 1007

Distributions of Al and Na Ions in Na-ion-exchanged Mordenites as Investigated by MolecularDynamics and Computer Graphics

A Miyamoto, K. Kagawa, M. Kubo, K Matsuba and T. Inui 1013

Lattice Constants of Perovskite-type Metal Oxides as Investigated by Molecular Dynamics andComputer Graphics

A Miyamoto, K. Matsubara, T. Hattori, M. Kubo and T. Inui 1017

Deposition and Sintering of Ultrafine Metal Particles on Metal Oxide Support as Investigated byMolecular Dynamics and Computer Graphics

A Miyamoto, T. Hattori, M. Kubo and T. Inui 1021

Role of Zeolite Framework in Cu-Ion-Exchanged Zeolites for the Decomposition of NO asInvestigated by Molecular Dynamics and Computer Graphics

A Miyamoto, M. Kubo, K. Matsuba and T. Inui 1025

A Quantum Chemical Study on the Effect of Sodium Ions on the Adsorbed State of Ethylene onPhoto-excited V2O5/SiO2 Catalysts

Y. Nishimura and S. Yoshida 1029

Structural Studies of Catalytic Molecules via Local Density Functional TheoryJ.E. Carpenter, G. Fitzgerald and R.A Eades 1035

Calculations of Adsorbed States of CO on 3d Transition MetalsH. Takahashi, K. Negita and M. Yamanaka 1039

Effect of Subsurface Chlorines on the Adsorption of Oxygen on Ag(110) SurfaceY.S. Li and J.M. Newsam 1043

Catalytic Combustion of Methane - Experimental and Simulation Studies of the Effects of CatalystProperties

K.Y. Lee, M. Asami, K. Ogasawara, H. Kuwabara, J. Take, N. Mizuno and M. Misono . . . 1047

Structural and Reaction Models for the Design and Optimization of Catalytic Sites, Pellets andReactors

E. Iglesia and S.C. Reyes 1053

Kinetic Modeling and Simulation on the Synthesis of Mixed Alcohols over K/MoS2 CatalystT.Y. Park, H.C Woo, I.-S. Nam and Y.G. Kim 1061

Personal Computer Simulation Package for the Analysis of Multi-Reaction Pathways in HeterogeneousCatalysis

H. Tanaka, M. Hakozaki, T. Kanno, B. Golman and M. Kobayashi 1065

XXVIII

Estrecap - A General Program for Computer-Aided Catalyst Pellet DesignY.W. Li, Y.H. Sun, M.Y. Cheng, S.Y. Chen and S.Y. Peng 1069

Visualization of Acid-Base Nature of Catalysts by a Computer Aided MethodS.Tsuchiya 1073

Computer-Aided Characterization of Heterogeneous Catalyst StructureJ.M. Newsam, CM. Freeman, S.M. Levine and M.W. Deem 1077

Visualization of Pore-Structure of Porous Materials by Computer GraphicsY. Takasu, K. Naoi, M. Ueno and K. Yahikozawa 1083

Simulation of Crystal Structure, Surface Geometry and Electron Diffraction Using the PersonalComputer (NEC-PC9801)

F. Noguchi, H. Miura and T. Mitamura 1087

H-Zeolites: Catalytic Materials for Chemical Reactions Studied by ESR and Computer SimulationsS.Shih 1091

Knowledge-Base Approach to the Creation of Catalytic Reaction MechanismZ.-Y. Teng, S. Kito, T. Hattori, Y. Murakami and Y. Yoneda 1095

The Role of Computation in Catalyst Design and InventionH.C. Foley, E.E. Lowenthal and X.-D. Hu 1101

ESYCAD - An Expert System for Catalyst DesignE. Korting and M. Baerns 1107

Research on the Knowledge Engineering for Catalyst DesignY.H. Sun, Y. W. Li, S. Y. Chen, M. Y.Cheng and S. Y.Peng 1111

Symposium KDRUG AND MOLECULAR DESIGN

3D Design and Potency Forecast of Biologically Active MoleculesY.C Martin, M.G. Bures, E.A Danaher, J. DeLazzer, K.H. Kim, I. Lico and P. A Pavlik . . 1117

Fuzzy Adaptive Least-Squares and its Use in QSARI. Moriguchi 1121

QSAR Studies on Some Congener Sets of Pharmacological Interest Using ALS MethodY.Kawashima 1127

Substrate and Inhibitor Binding to Phospholipase A2 - Structure Energetics and DynamicsP. Dauber-Osguthorpe, R.B. Sessions, M.M. Campbell and D.J. Osguthorpe 1131

Drug Design Based on Artificial Intelligence ApproachG. Klopman and O.-T. Macina 1135

Design of Variance Maximized Sets of Analog Molecules in QSARM. Marsili, H. Sailer, H. Katsumi, Y. Kikuzono and M. Yoshida 1141

XXIX

Photochromic Compounds: Discrimination Net Analysis and Molecular DesignT. Okada, K. Nakatsu and Y. Yoshioka 1147

Automatic Identification of Receptor Sites in Proteins. Electrophysical Analysis of Ligand-ReceptorInteractions

C A Del Carpio, Y. Takahashi and S. Sasaki 1151

Algorithm Development in Chemistry: The Detection of Common Three-Dimensional Substructuresin Large Sets of Possibly Flexible Molecules

W.D. Ihlenfeldt, Y. Takahashi, H. Abe and S. Sasaki 1155

Symposium LBIOMOLECULAR ANALYSIS AND PROTEIN ENGINEERING

Advanced Computer Applications in Protein EngineeringT.Yao 1161

Protein Sequence Analysis by Parallel Inference MachineK.Nitta 1165

Grape: Special Purpose Computer for Simulations of Many-Body SystemsT. Ebisuzaki, T. Ito, T. Fukushige, J. Makino, S.K Okumura, D. Sugimoto, E. Hashimoto, K. Tomidaand N. Miyakawa 1171

Visual Simulation of the Amber Molecular Dynamics Program on the AP1000 Highly ParallelComputer

H. Sato, Y. Tanaka, H. Iwama, S. Kawakika, M. Saito, K. Morikami, T. Yao, H. Yoshijima andS. Tsutsumi 1177

Ab Initio Force Field for Simulations of Proteins and Nucleic Acids: Application to MolecularDynamics Simulations in Aqueous Solution

M. Aida, G. Corongiu and E. dementi 1181

Molecular Dynamics Simulations of Proteins in Aqueous Solution without the Truncation of Long-Range Coulomb Interactions

M. Saito 1185

A Molecular Dynamics Study on Counter Ions around ProteinsK. Morikami and M. Saito 1189

Conformational Dynamics of Native ProteinsN.GO 1193

Refinement of Protein Dynamic Structure: Normal Mode RefinementA Kidera, M. Matsushima and N. Go 1199

Vibration Analysis of Transfer RNAs Using Normal Mode CalculationS. Nakamura and J. Doi 1203

The Effect of Water on the Low Frequency Motions in BPTIS. Hayward, A Kitao, F. Hirata and N. Go 1207

XXX

The Effects of Solvent on the Conformation and the Collective Motions of ProteinA Kitao, F. Hirata and N. Go 1211

Conformational Deformation in Deoxymyoglobin by Hydrostatic PressureT. Yamato and N. Go 1215

Self Interacting Random ChainsM. Fukugita, D. Lancaster and M. Mitchard 1219

Theoretical Calculations of Protein FoldingRAScheraga . . . 1223

Prediction of Regions with Well Defined Conformational Preferences in Proteins, and their Relevanceto Protein Folding

M.J. Rooman, S.J. Wodak and J.-P. Kocher 1229

Folding Simulation of BPTI and Lysozyme by Pearl Necklace ModelK. Tabuchi, M. Fumoto, T. Yasukawa and T. Akaike 1237

Techniques for Conformational Searches of Peptides and ProteinsR.A Abagyan, F. Eisenmenger and P. Argos 1241

NH-H Perpendicular Interaction in Peptides and ProteinsH. Chuman 1247

Classification of Conformations of Short Peptide Backbone Fragments by Principal ComponentAnalysis and it's Use to Code Protein Backbone Structures

K. Takahashi and N. Go 1251

The Most Frequent SARFs (Spatial ARrangements of Backbone Fragments) in Protein StructuresN. Alexandrov and N. Go 1255

Chaos-Theoretical Analysis of Protein StructuresY. Kubota, M. Kato, K. Tamakawa, T. Hattori, T. Murakami, T. Uchiyama and T. Tsuchiya . 1259

Prediction of Protein Secondary Structures by a Neural Network with a Modular Architecture andSuper-Computer

F. Sasagawa and K. Tajima 1263

Method of Prediction of Tertiary Structure of Globular Proteins using the Exon Information - Caseof Lysozyme

M. Ota, H. Kikkoji and N. Saitd 1267

Prediction of Tertiary Structure of Protein by Folding Simulation Using Hydrophobic InteractionK. Nishikawa, H. Iwama and N. Saito 1271

Refolding of BPTI and its IntermediatesY. Kobayashi, H. Sasabe and N. Sait6 1275

BPTI Folding Processes Simulated by an Extended Pearl Necklace ModelM. Fumoto, T. Karasawa, K. Tabuchi and T. Yasukawa 1279

XXXI

Effects of Mutations on the Performance of Genetic Algorithms Suitable for Protein FoldingSimulations

R. Unger and J. Moult 1283

Model Calculations on the Amide-I Infrared Bands of Globular ProteinsH. Torii and M. Tasumi 1287

Collective Motions in Proteins Investigated by X-ray Diffuse ScatteringK. Mizuguchi and N. Go 1291

Molecular Basis of Allosteric Activation of Bacterial l^Lactate DehydrogenaseS. Iwata and T. Ohta 1295

A Computer Simulation of the Proton Transfer Process in Photo Irradiated BacteriorhodopsinH. Okazaki, Ch.-W. Chang and T. Akaike 1299

Ab Initio MO Calculations of the Chlorophyll Dimer in the Photosynthetic Reaction CenterT. Sakama, T. Takada, H. Kashiwagi and H. Nakamura 1303

Hydration and Heat Stability Effects on Protein UnfoldingM. Oobatake and T. Ooi 1307

Hydrophobic Energy Estimation for Bio-Molecules Using Liquid Statistical Mechanics TheoryM. Ikeguchi and J. Doi 1311

Computational Analysis of Site-Directed Mutants of Mouse Epidermal Growth FactorT. Ikura and N. G6 1315

De Novo Design and Creation of Artificial ProteinsH. Nakamura, T. Tanaka, H. Anaguchi, M. Oobatake and E. Kitakuni 1319

From the Comparative Analysis of Proteins to Homology-Based ModellingM.S.Johnson 1325

A Computer System for Predicting Membrane Protein StructureM. Suwa, S. Mitaku and N. Saito 1331

Automatic Modelling of Supersecondary Structure from Amino Acid SequenceK. Nagano 1335

An Automata Network for Sequence Generation in De-Novo Design of ProteinsH. Kono and J. Doi 1339

Symposium MPOLYMER MATERIALS - SCIENCE, ENGINEERING AND DESIGN

Atomistic Simulations of Hydrogen Bonded PolyurethanesRSun 1345

Molecular Dynamics Simulation of Polymer WettabilityG.P.Puglia 1349

XXXII

Crystal Surface Structure of Thermoplastic Polyimide: A Possibility of Chain FoldingN. Kobayashi, S. Maeda, S. Hosonuma and K. Oshima 1353

Microtacticity and Unperturbed Dimension of Polymeric Chain: A Possible Interpretation on Effectof "Chain-Stiffness" on Glass-Transition Temperature

S. Maeda, S. Hosonuma and K. Ohshima 1357

A Molecular Mechanics Study of Piezoelectric Activity of Vinylidene Cyanide CopolymersM. Sakurai, Y. Ohta, Y. Inoue and R. ChujG 1361

Energy Calculation of Poly(Vinylalcohol) Crystal Structure and its Hydrogen Bond FormationH. Kusanagi and A Ishimoto 1365

The Reorientation of Side-Groups of Polymers During Conformational State TransitionX. Yang, L He, B. An and D. Ma 1369

Phase Transition Study of Liquid Crystalline Polymers by MD SimulationsS. Fukutomi, I. Ichikawa, M. Yoshida and A Shiga 1373

Penetrant Diffusion and Chain Packing in Bulk Amorphous Polymers: Molecular DynamicsSimulations

H. Takeuchi, T. Kasai and K. Okazaki 1379

Simulations of Networks and Elastomeric PropertiesJ.E.Mark 1383

Structure and Electronic State of Polymer Chains in the Solid State as Studied by Tight-binding MOCalculation

I.Ando 1391

Electronic Structures of Simplified Polymeric Organosilicon Systems Containing x-ConjugatedMoieties

K. Nakajima, M. Okada, K. Tanaka, T. Yamabe and M. Ishikawa 1397

Structure and Molecular Motion of Poly(Ethylene Oxide) in the Solid State as Studied by QuantumChemistry and Solid State NMR

H. Kurosu and I. Ando 1401

A Quantum-Chemical Study of PVA Crystal StructureT. Ishii, S. Amiya, H. Kurosu and I. Ando 1405

Sidechain Conformation of a-Helical Poly(7-Benzyl L-Glutamate) - Interpretation of ExperimentalObservation by MD Simulation

A Abe and N. Kimura 1409

Computer Simulation for Injection and Blow Molding of PolymersT. Tanaka, R. Nakano and F. Tanaka 1413

Simulation of Injection Molding Process for a Box-Shaped PartM. Mukuda, S. Takatani and T. Mitani 1419

Numerical Simulation of a Concentrated Suspension of Rod-Like Particles in Shear FlowY.Yamane.Y. KanedaandM. Doi . 1423

XXXIII

Numerical Analysis of Electro-Rheological Effects Under D.C and A C Electric FieldsS. Yamamoto and T. Matsuoka 1427

The Effect of Tacticity on the Miscibility of Polymer BlendsJ.D. Honeycutt 1431

Relationship between Morphology and Mechanical Properties of Polymer Alloys by Digital ImageAnalysis (DIA)

R. Hayashi, T. Miyamoto and T. Nishi 1435

Cure Mechanism of DGEB A/MDA/SN SystemS.W. Cho, M.J. Shim and S.W. Kim 1439

Elastic Modulus and Atomic Displacements of Skeleton and Side Groups in Stretching of a PolymerChain

A. Kurihara, H. Chuman and S. Enomoto 1443

Symposium NALLOY DESIGN

Electronic Structure Theory of Alloy Phase StabilityP.E.A Turchi and M. Sluiter 1449

Bond Order Potentials and Sum RulesM. Aoki, P. Gumbsch and D.G. Pettifor 1457

Molecular-Dynamics Study of Crystal-to-Amorphous Phase TransformationK. Kusunoki 1463

Computer Simulation of the Development of Microstructure during Martensitic TransformationsJ.W. Morris Jr. and P. Xu 1469

Recent Progress in Alloy Design Based on a Molecular Orbital MethodM. Morinaga 1475

Vacancy Properties of Ordered Intermetallic Alloys in the Ni-Al SystemH. Hosoda, T. Shinoda, Y. Mishima and T. Suzuki 1481

Modelling Physical Metallurgy of Steel Products and its Application to Commercial ProcessesA. Yoshie and M. Fujioka 1485

Development of Hastelloy Alloy XR Filler Metal Designed by Multiple Regression AnalysisK. Watanabe, K. Sahira, T. Takatsu, T. Nakanishi, M. Higuchi and H. Nakajima 1491

Thermodynamics Aided Design of Multicomponent High Temperature Titanium Alloys (Ti-AI-Sn-Zr-Nb-Si System)

H. Onodera, S. Nakazawa, T. Abe, T. Tsujimoto and M. Yamazaki 1495

Characterization of Image Data by Sensory TestK. Kaneko, Y. Kurihara, K. Hoshimoto, M. Yamazaki and M. Fujita 1501

xxxiv

Symposium OCOMPOSITE MATERIALS

Predicting Mechanical Properties of Fiber Reinforced Thermoplastic PartsY. Inoue and T. Matsuoka 1507

Modelling of Fibre Network Deformation during Processing of Continuous Fibre Reinforced PolymerComposites

C Lekakou, M.G. Bader and J.D. Tonkin 1511

Computational Estimation of Fracture Toughness of Whisker Reinforced CompositesM. Katagiri, A Kumaki, Y. Izumi, H. Suzuki and H. Sekine 1515

Finite Element Analysis of Implosion Strength of Double Wall CRA PipeT. Mimaki, Y. Kuriyama and N. Takada 1519

Finite Element Analysis of Collapse Strength and Burst Strength of Double Walled CRA PipeY. Kuriyama and T. Mimaki 1523

Theoretical Calculation for Deformation Behavior in Particle Dispersed Aluminum Matric CompositesN. Kanetake and T. Choh 1527

Symposium PGLASSES AND CERAMICS

Improved Expert System for Materials Design of GlassesA Makishima, M. Uo and H. Inoue 1533

Material Design of Glasses Based on Database - INTERGLADI. Yasui and F. Utsuno 1539

Reduction of Thermal Stress in Ceramics by Shape Optimization with CAOF. Walther and C. Mattheck 1545

A Trial to Construct an Expert System for the Formation of Spinel-type Mixed OxidesK. Matsunaga and I. Yasui 1549

Molecular Dynamics Study on the Ionic Diffusion Phenomena in SiO2-Na2O-K2O GlassesH. Matsumoto and I. Yasui 1553

Chemical State of Bi2O3-doped ZnO Varistors Studied by a DV-Xa MethodN. Ohashi, S. Tanaka, C Akita, J. Kawai, H. Adachi, O. Fukunaga and J. Tanaka 1557

Structure and Frequency Spectra of Silica Glass Simulated by Molecular Dynamics MethodH. Inoue, A. Makishima, Y. Akasaka and I. Yasui 1561

Expert System for Materials Design of PTC ThermistorsT. Futagami, A Makishima, I. Yasui, H. Monma, M. Mitomo and N. Mizutani 1565

Material Design of Silicon Nitride Ceramics by Electronic CalculationsI. Tanaka, K. Niihara, S. Nasu and H. Adachi 1569

XXXV

Symposium QSEMICONDUCTOR MATERIALS, PROCESSES AND DEVICES

Modeling Materials for Microelectronics - The Old and the New ChallengesS.T. Pantelides 1575

First Principles Dynamical Calculation for Atomic Diffusion in SiliconK.Kato 1581

Physical Models for Rigorous Monte Carlo SimulationK. Taniguchi, H. Mizuno, M. Morifuji and C. Hamaguchi 1585

An Investigation of Parallel Processing for Monte Carlo SimulationM. Tomizawa, T. Fukazawa, T. Kobayashi and A Yoshii 1591

Nonlocality of Ionization Phenomena under Nonuniform Electric Fields: A Full-Band Monte CarloApproach

N. Sano, M. Tomizawa and A Yoshii 1595

Electronic Structures and Band Offsets of Heterocrystalline SuperlatticesT. Nakayama and M. Murayama 1599

Structural Metastability in Thin Films on (001) Zinc Blende SubstrateTi to 1603

Electronic Band Structure and Reflectivity of Strained SiliconM. Morifuji, K Taniguchi and C. Hamaguchi 1607

Transport in Quantum Wires and Point Contacts: Numerical StudyT. Ando 1611

Conductance Fluctuations in Mesoscopic Quantum Wires and Coulomb Blockade in Ultra-SmallTunnel Junctions

S. Iwabuchi, H. Higurashi and Y. Nagaoka 1617

A Computer System for Analyzing the Quantum Effects in Semiconductor HeterostructureH. Ijuin and K. Hirai 1621

VPE Growth of Highly-Uniform III-V Compound Semiconductor Epitaxial Film by ComputerApplication

M. Kaji, H. Yoshida, K. Takemoto, Y. Miura, A. Koukitu and H. Seki 1625

Epitaxial Growth of III-V Compound Semiconductors by Metal Organic Chloride (MOC) MethodY. Miura, M. Matsushima, K. Takemoto, T. Shirakawa, H. Yoshida, H. Kawauchi, M. Kaji,A Koukitu and H. Seki 1629

Process Simulation for the MOMBE (Metalorganic Molecular Beam Epitaxy) GrowthH. Asahi, T. Kaneko, Y. Okuno and S. Gonda 1633

Monte Carlo Simulation of Step Coverage by the Sputtering MethodK. Nanbu and T. Honda 1637

XXXVI

Influence of Oxide or Interface States at the Metal-Semiconductor Contact on the Short WavelengthQuantum Efficiency of a-Si:H Schottky Barrier Solar Cells

P. Chatterjee 1641

Photovoltaic Performance of a-Si:H Solar Cells: A Computer Simulation StudyP. Chatterjee 1645

Symposium RMECHANICAL BEHAVIORS OF SOLIDS AND FLUIDS

Data Acquisition, Analysis and Simulation of Micro-IndentationsA Bendeli, T.J. Bell, J.S. Field and M.V Swain 1651

High-Pressure Shock Compression Processing of Nickel-AluminidesN.N. Thadhani 1655

Hybrid Experimental-Numerical Analysis in Fracture MechanicsC-T. Yu, S. Kobayashi and N.M. Hawkins 1661

A Numerical Method of Assessing a Crack in Elastoplastic Material InhomogeneityM. Nakagaki, K. Shibahara and Y. Hirata 1667

A Large Finite Element Analysis Based on Domain Decomposition Method on a Massively ParallelComputer

G. Yagawa, S. Yoshimura and R. Shioya 1671

Fracture Assessment of Functionally Gradient Material Under Thermal Shock LoadM. Nakagaki, T. Inaba and M. Matsukawa 1675

Numerical Analysis of Panel Stiffness Based on Crystal AnisotropyS. Hiwatashi, T. Hatakeyama, K. Ushioda, M. Usuda and S. Nagashima 1679

Numerical Analysis of Transport Phenomena in a Tunnel FurnaceM. Tani and I. Sawada 1683

Numerical Analysis on Temperature and Flow Field in the Large Scale AtriumT. Saito, S. Ohgaki, Y. Sonda and Y. Ozeki 1687

Symposium SPROCESS SIMULATION FOR ENGINEERING MATERIALS

Numerical Modelling of Electromagnetic ProcessingM. Gamier 1693

Some Aspects of Magnetohydrodynamics in the Processing of Liquid MetalsJ.W. Evans, S. Nishioka, Deepak and D. Cook 1697

Effect of a Level DC Magnetic Field on the Liquid Metal Flow in the Continuous Casting MoldH. Harada, M. Zeze, E. Takeuchi and T. Ishii 1703

XXXV11

Simulation of fluid flow in a gas-injected system of steelmaking processAKikuchi 1707

Inverse Modelling for the Continuous Casting Process - Notion and UtilizationJ.R. Boehmer and EN. Fett 1713

Solute Distribution in the Liquid Phase with Dendritic SolidificationT. Umeda, T. Himemiya and W Kurz 1719

Mathematical Analyses of Microsegregation and Secondary Precipitation During Solidification ofSteels

T. Matsumiya, W. Yamada and T. Koseki 1723

Simulation of Weld Metal Microstructure and PropertiesH.K.D.H. Bhadeshia 1729

Heat Transfer Analysis of Amorphous Alloy Ribbon Formation in Single Roll Casting MethodK. Iwata, T. Sato, T. Yamada and T. Ozawa 1735

Origin of Periodic Temperature Fluctuations in CZ Silicon MeltM. Tanaka, H. Esaka and Y. Kishida 1739

Analysis of Polymer Flow in Cylinder of Injection Molding MachineY. Tada and M. Okamoto 1743

Microscopic Modelling of Non-Uniform Shrinkage in Sintering by FEMK. Shinagawa, K. Osakada and K Mori 1747

Process Simulation and Exergy Analysis for Ironmaking SystemsJ. Yagi 1751

Structural Analysis of Iron Ore Sinter with Computerized Tomographic Scanner and Evaluation ofSintering State

T. Inazumi and S. Kasama 1757

Numerical Analysis of Flow and Reaction in the Raceway Region of Blast FurnaceT. Sugiyama, A Shinotake and S. Matsuzaki 1761

Microhardness Anisotropy of Single-Crystal YAG, Y3Al5Oi2

K. Hirota and R.C. Bradt 1765

Thermal Stress Analyses of Bulk Single Crystals During Czochralski Growth (Anisotropic Effects inVarious Single Crystals)

N. Miyazaki, H. Uchida, T. Munakata and T. Fukuda 1769

Computer Simulation of Grain Growth in Three DimensionsY. Takayama, T. Tozawa, H. Kato and K. Hayashi 1773

Real Time Simulation of Magnetic Domain Formation on Magneto-Optical DiskS. Honma, X. Hu, Y. Kawazoe, T. Imazu and N. Ohta 1777

Finite Element Modelling of Nonuniform Shrinkage in Sintering of Ceramic Powder CompactK. Mori, K. Osakada and T. Hirano 1781

Author index 1789

Subject index 1799