MD-utility

Some examples and utilities for molecular dynamics simulations

Introduction

The repository contains molecular dynamics simulation codes for the following papers,

1. LCO_NMC/ Li, Yanshuai, et al. "Degradation by kinking in layered cathode materials." ACS Energy Letters, 6, 3960-3969 (2021).

2. Au_climb/ Chu, Shufen, et al. "In situ atomic-scale observation of dislocation climb and grain boundary transformation in nanostructured metal." Nature Communications, 13, 4151 (2022).

3. Au_Al_MD_NEB/ Zhang, Yin, et al. "Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals." Acta Materialia, 237, 118155 (2022).

4. NiTi/ Tang, Hao, et al. "High accuracy neural network interatomic potential for NiTi shape memory alloy." Acta Materialia, 238, 118217 (2022).

5. Pt_atom_tracking/ Wang, Lihua, et al. "Tracking the sliding of grain boundaries at the atomic scale." Science, 375, 1261-1265 (2022).

6. BCC_HEA_NEB/ Zhao, Feng, et al. "Multiscale modeling of dislocation-mediated plasticity of refractory high entropy alloys." Journal of the Mechanics and Physics of Solids, 187, 105640 (2024).

Contact

Please contact Dr. Yin Zhang yinzhang@pku.edu.cn for more technical details.