Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations

金属学报(英文版), 2013, 26(1): 25-32. doi: 10.1007/s40195-011-0504-z

^1, , ^2,

1.School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, China

2.School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, China

基金项目: the Applied Basic Research Program from Hebei Province National Basic Research Program of China(2007CB209803) the National Natural Science Foundation of China(51231002)

Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations

Jun CAI ^1, , Daogang LU ^2,

1.School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, China

2.School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, China

Keywords： ab initio calculations

参考文献

[1]	G. Kresse;J. Furthmuller .Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computational Materials Science,1996(1):15-50.

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Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations

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