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Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory 期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 8, 页码: 590047
Authors:  Cao PY(曹沛宇);  Fang J;  Gao XY;  Tian FY;  Song HF
Adobe PDF(1650Kb)  |  Favorite  |  View/Download：245/51  |  Submit date：2021/02/09
first principles  Korringa-Kohn-Rostoker (KKR)  multiple scattering theory (MST)  full potential  elastic constants  
Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment 期刊论文
ACTA MATERIALIA, 2020, 卷号: 194, 页码: 283-294
Authors:  Cao FH(曹富华);  Wang YJ(王云江);  Dai LH(戴兰宏)
Adobe PDF(6678Kb)  |  Favorite  |  View/Download：498/256  |  Submit date：2020/08/26
Dislocation nucleation  Medium-entropy alloy  Local chemical order  Molecular dynamics  Density functional theory