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A Study of Lithium-Ion Conducting
Amorphous Ternary Phosphate
ElectrolytesGavin Hester1, Tom Heitmann2, Munesh Rathore3, AnshumanDalvi3, Madhusudan Tyagi4, Souleymane Diallo5, Eugene Mamontov5, Ridwan Sakidja1, and Saibal Mitra1.1Department of Physics, Astronomy, and Materials Science,
Missouri State University 2University of Missouri Research Reactor3Physics Department, Birla Institute of Technology and Science4NIST Center for Neutron Research5Spallation Neutron Source, Oak Ridge National Laboratory
What is an electrolyte?
• Electrolytes provides Li for
positive charge conduction.
• Traditional electrolytes usually
utilize a gel or liquid to carry
positive ions.
• Traditional liquid electrolytes are
often made of harsh chemicals
that are highly reactive.
A Potential Solid Electrolyte
xLi2SO4-(1-x)(Li2O-P2O5)
P2O5 is a well known glass
former that creates polymer like
chains of P2O5 tetrahedra.
Modifies glass matrix to
create more non-bridging
oxygen and provides Li
for conduction.
Exact modification is
unknown. However, it
does provide
conducting Li and may
act similar to the Li2O
Computational
Initialize velocities at 2500K
Cool to 300K
Perform MSD measurements
Potentials
Morse Potential
𝑉 𝑟 = 𝐷𝑒 1 − 𝑒−𝑎 𝑟−𝑟𝑒2
𝐷𝑒=potential well depth
𝑎=width of the potential
𝑟𝑒=equilibrium bond distance
Coulombic Potential
𝑉 𝑟 =𝑘𝑒𝑞1𝑞2
𝑟𝑘𝑒=Coulomb’s constant
𝑞1, 𝑞2=charge on the respective particle
𝑟=distance between the particles.
https://commons.wikimedia.org/w/index.php?curid=660816
Bond Angle Analysis
Coordination Analysis
Comparison to Experimental
Comparison to Previous Work
M. Vogel, “Complex lithium ion dynamics in simulated LiPO3
glass studied by means of multitime correlation functions,” Phys.
Rev. B, vol. 68, 2003