Publications Details

Molecular Dynamics Simulation of the Structure and Properties of Lithium Phosphate Glasses

Liang, Jian-Jie; Cygan, Randall T.; Alam, Todd M.

A new forcefield model was developed for modeling phosphate materials that have many important applications in the electronics and biomedical industries. Molecular dynamics simulations of a series of lithium phosphate glass compositions were performed using the new forcefield model. A high concentration of three member rings (P{sub 3}O{sub 3}) was found in the glass of intermediate composition (0.2 Li{sub 2}O {center_dot} 0.8 P{sub 2}O{sub 5}) that corresponds to the minimum in the glass transition temperature curve for the compositional series.