[16p-B414-1~16] 17.3 Layered materials

[16p-B414-7] Analysis of atomic structures of layered WS₂ by neural network potential

〇(M1)Ryuji Otsuka¹, Koji Shimizu¹, Hitoshi Wakabayashi², Satoshi Watanabe¹ (1.UTokyo, 2.Tokyo Tech)

Keywords:neural network

We created a neural network potential that predicts energies and interatomic forces from the atomic structures of WS2 and used it to perform molecular dynamics (MD) calculations. MD calculations confirmed the appearance of local structures with non-six-membered ring structures depending on the amount defects.The DFT calculations also revealed that these structures are more stable than point defect structures. Details of these structures and their stability and migration behavior will be reported at the conference.