[19p-C601-1~15] 23.1 Joint Session N "Informatics"

1:30 PM - 1:45 PM JST(4:30 AM - 4:45 AM UTC)

[19p-C601-1] Neural network-based simulation method to examine ion behaviors under external electric fields: applications to crystalline and amorphous Li₃PO₄

〇Koji Shimizu¹, Ryuji Otsuka¹, Satoshi Watanabe¹ (1.UTokyo)

Keywords:

neural network,applied electric field,ion migration

We proposed a neural network (NN) model to predict the Born effective charges of ions from atomic structures. External forces arising from applied electric fields were estimated by multiplying the electric field vector by the Born effective charges of ions. Considering the total forces as the sum of the external forces and the forces obtained by the conventional NN interatomic potential, simulations of ion dynamics under an electric field can be performed. Then, the molecular dynamics calculations under a uniform electric field were performed by using Li₃PO₄ as a prototype material, where an enhanced mean square displacement of Li along the electric field was obtained, which seems physically reasonable. At the conference, we will also report on the behavior of Li ions in an amorphous structure.