摘要
利用固体与分子经验电子理论(EET)研究了L12型Ni3Al有序晶体结构,在采用键距差方法计算时,共考虑四种共价键.根据键距差最小的原则,确定Ni3Al中实际的原子状态为:Ni的杂阶为A:13,Al的杂阶为A:4.
Valence Electron structures（VES） of L12 ordered Ni3Al are theoretically investigated based on the Empirical Electron Theory of Solids and Moleculars（EET）. There are 48 EET atom states to meet the criterion that bond length difference is less than 0. 005nm for each state. The most stable state,with the shortest bond length,is achieved when Ni atom is in A：13 hybrid level,and Al in 4 hybrid level.
出处
《济宁学院学报》
2008年第3期24-26,共3页
Journal of Jining University
关键词
NI3AL
固体与分子经验电子理论
价电子结构
NiAl intermetallic
empirical electron theory of solids and moleculars
valence electron structure
