(1.中南工业大学非平衡材料研究所，长沙 410083;
2.广西大学物理系，南宁 530004)
摘 要: 用固体价键电子理论对FCC基有序Al-Li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。
关键字: 固体价键理论 Al-Li金属化合物 电子结构 结合性能
（1.Central South University of Technology, Changsha 410083 ;
2.Physical Department, Guangxi University, Nanning 530004）
Abstract: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.
Key words: valence bond theory Al-Li intermetallic compound electronic structure cohesive property
