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Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion 期刊论文
CHEMICAL PHYSICS LETTERS, 2023, 卷号: 826, 页码: 6
作者:  Li, Yongle;  Xu, Feng;  Hou, Long;  Sun, Luchao;  Su, Haijun;  Li, Xi;  Ren, Wei
收藏  |  浏览/下载：18/0  |  提交时间：2024/01/07
Molecular dynamics  Atomic cluster expansion  Fe-Co Alloy  Density functional theory  Phase transition  Force field  
Integrated modeling of molar volume of the sigma phase aided by first-principles calculations 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 791, 页码: 994-1004
作者:  Liu, Wei;  Lu, Xiao-Gang;  Wang, Hao;  Liu, Yi;  Hu, Qing-Miao
收藏  |  浏览/下载：127/0  |  提交时间：2021/02/02
sigma phase  molar volume  compound energy formalism (CEF)  first-principles calculations  integrated thermodynamic and molar volume model