论文标题
对面部中心金属中脱位核心结构的大规模原子量模拟，具有深势方法
Large-scale atomistic simulation of dislocation core structure in face-centered cubic metal with Deep Potential method
论文作者
论文摘要
位错的核心结构对于它们的活动性，交叉滑移和其他塑性行为至关重要。核心结构的原子模拟受到第一原理密度功能理论（DFT）计算的限制，以及具有经验性间影响的经典分子动力学的准确性。在这里，我们利用了从DFT计算中学到的深度电势（DP）方法来研究以面部为中心的立方铜的位错，并获得其核心结构和能量。完全离散的PEIERLS模型证实了DP描述核心结构和弹性应变的有效性。此外，DP方法可以很容易地扩展到具有表面或空缺等缺陷的位错，我们的研究将在DFT水平上脱位的大规模原子学模拟中铺平一种方式。
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.
