材料科学与工程学报2025，Vol.43Issue(6)：908-915,922,9.DOI:10.14136/j.cnki.issn1673-2812.2025.06.005
应变诱导Al晶界结构转变的深度势能分子动力学模拟
Deep Potential Energy Molecular Dynamics Simulation of Strain-induced Al Grain Boundary Structural Transformation
摘要
Abstract
This work employs the deep potential energy(DP)method to train a machine learning potential function for aluminum(Al).The obtained results demonstrate a high level of consistency between the DP model and first-principle calculations in terms of the configurational energy of Al,atomic force,and energy-volume curves.This substantiates the accuracy of our developed DP model based on first-principle calculations.The melting point of Al predicted by the DP model(1060 K)is closer to the experimental value(933 K)than that predicted by the MEAM potential.Furthermore,the disparity between the Al freezing points predicted by both models is less than 50 K.The present study employs the DP potential to conduct molecular dynamics simulations of the uniaxial tensile deformation of the Al Σ59[112](713)grain boundary.It is found that under the combined actions of leading and trailing partial dislocation slip during uniaxial tension,the Al Σ59 grain boundary can undergo a low-energy structural transformation towards the Al Σ11 grain boundary.The transition process and micro-mechanisms are in complete agreement with the simulation results obtained using the MEAM potential.In addition,Young's modulus of nanocrystalline Al predicted by the DP model is closer to the experimental value than that predicted by the MEAM potential.This suggests that the DP potential developed in this study outperforms the traditional MEAM potential and is suited for investigating the tensile deformation of Al bicrystal and polycrystalline models.The results not only contribute to the expansion of the prediction range of the DP model but also offer valuable insights for investigating grain boundary structure,tensile mechanical properties,and deformation mechanisms in metal using the DP model.关键词
Al晶界/第一性原理计算/分子动力学模拟/深度势能Key words
Al grain boundary/First-principle calculations/Molecular dynamics simulation/Deep-learning potential分类
通用工业技术引用本文复制引用
薛红涛,常真,李娟,张志军,石彦彦,汤富领..应变诱导Al晶界结构转变的深度势能分子动力学模拟[J].材料科学与工程学报,2025,43(6):908-915,922,9.基金项目
甘肃省基础研究创新群体项目(25JRRA803) （25JRRA803）
甘肃省科技重大专项项目(24ZD13GA018) （24ZD13GA018）
广西科技计划项目(AA22068084) （AA22068084）
中国科学院金属研究所项目(IMR-FWHT-202410-3172) （IMR-FWHT-202410-3172）
国家自然科学基金项目(12204210) （12204210）
