Chens Lattice Inversion Embedded-atom Method for NiAl and Ni3AI Alloy
We explored a new type alloy EAM potential (CLI-EAM) that the value of atomic electron density and pair potential between distinct atoms are obtained by Chens lattice inversion based on first-principles calculations. The alloy CLI-EAM potential acquired from NiAl alloy can also apply in Ni3A1 successfully and the results of basic properties agreed with the experiments. The results of formation energy of point defects of NiAl and Ni30A1 alloy indicate that the structural defects are anti-site defects of A1 when enrichments of A1 atoms.
EAM Chens lattice inversion alloy NiAl
Chuan-Hui Zhang Jia-Jia Han Shuo Huang Jiang Shen
Institute of Applied Physics, University of Science and Technology Beijing, China
国际会议
大连
英文
766-772
2011-10-19（万方平台首次上网日期，不代表论文的发表时间）