| Autor: |
Deng, Fenglin, Wu, Hongyu, He, Ri, Yang, Peijun, Zhong, Zhicheng |
| Rok vydání: |
2022 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
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, and our study will pave a way in the large-scale atomistic simulation of dislocation on the DFT level. |
| Databáze: |
arXiv |
| Externí odkaz: |
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