Large-scale atomistic simulation of dislocation core structure in face- centered cubic metal with Deep Potential method

FL Deng and HY Wu and R He and PJ Yang and ZC Zhong, COMPUTATIONAL MATERIALS SCIENCE, 218, 111941 (2023).

DOI: 10.1016/j.commatsci.2022.111941

The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and the accuracy of classical molecular dynamics with empirical interatomic potentials. Here, we utilize a Deep Potential (DP) method learned from DFT calculations to investigate the dislocations of face-centered cubic copper on a large scale and obtain their core structures and energies. The validity of the DP description of the core structure and elastic strain from dislocation is confirmed by a fully discrete Peierls model. Moreover, the DP method can be further extended easily to dislocations with defects such as surface or vacancy.

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