1. Deep learning inter-atomic potential for irradiation damage in 3C-SiC
- Author
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Liu, Yong, Wang, Hao, Guo, Linxin, Yan, Zhanfeng, Zheng, Jian, Zhou, Wei, and Xue, Jianming
- Subjects
Condensed Matter - Materials Science - Abstract
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential interpolation. Comparisons of multiple important properties were made between the deep-learning potential and existing analytical potentials which are most commonly used in molecular dynamics simulations of 3C-SiC. Not only for equilibrium properties but also for significant properties of radiation damage such as defect formation energies and threshold displacement energies, our deep-learning potential gave closer predictions to DFT criterion than analytical potentials. The deep-learning potential framework solved the long-standing dilemma that traditional empirical potentials currently applied in 3C-SiC radiation damage simulations gave large disparities with each other and were inconsistent with ab-initio calculations. A more realistic depiction of the primary irradiation damage process in 3C-SiC can be given and the accuracy of classical molecular dynamics simulation for cubic silicon carbide can be expected to the level of quantum mechanics.
- Published
- 2023