Concentrated point defects in and order-disorder transition temperature of intermetallic compounds.
In this Letter, a scheme that combines first-principles methods, statistical mechanics, and a self-consistent procedure is presented to evaluate the point defect concentrations in intermetallic compounds. The obtained point defect concentrations can be further used to predict the order-disorder transformation temperature.
Hu
Q M
QM
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, China. qmhu@imr.ac.cn
Yang
R
R
Hao
Y L
YL
Xu
D S
DS
Li
D
D