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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。
The electronic structure of FCC-based ordered Al-Li intermetallics has been analyzed using the theory of solid-valence bond electrons. The results show that the Al atoms have no change in the misclassification state of these compounds. The calculated binding energy and bulk modulus show that the binding energies of these FCC intermetallic compounds decrease linearly with the increase of the number of covalent electrons in the crystal, while the bulk modulus increases linearly. The results of calculation and experiment are also compared and discussed with other methods.