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