摘要
用固体价键电子理论对ＦＣＣ基有序ＡｌＬｉ金属间化合物的电子结构进行了分析，结果表明Ａｌ原子在这些化合物中杂阶状态没有发生变化。对结合能和体弹模量进行计算结果表明，这些ＦＣＣ基金属间化合物的结合能随晶包内共价电子数增加呈线性递减，而体弹模量则线性增加。还对计算结果与实验值以及其它方法的计算结果进行了比较与讨论。
Using the valence bond theory of solid, the electronic structure of FCC base ordered Al Li intermetallic compounds has been analysed systematically, the results showed that the hybrid order of Al atom in these compounds is unchanged. The calculation results showed that cohesive energy of these compounds decreases linearly with the increasement of the number of covalent electrons in crystal cells, while bulk modulus linearly increases, and the above results were compared with other results obtained by other calculating method and experiment.
出处
《中国有色金属学报》
EI
CAS
CSCD
北大核心
1997年第4期141-144,共4页
The Chinese Journal of Nonferrous Metals
关键词
电子结构
结合性能
金属间化合物
铝
锂
valence bond theory Al Li intermetallic compound electronic structure cohesive property
