The results ofcalculating show that the defect types are the antisite atoms on either sublattice for nonstoichiometry in FeAl, Fe3Al, NiAl, Ni3Al and TiAl. The results are in good agreement with the experimental data and other theoretic results.

• 计算结果表明当FeAl、Fe_3Al、NiAl、Ni_3Al和TiAl有序合金偏离理想化学配比成分时出现的结构缺陷类型为，分别在各子晶格中出现反位置缺陷，与实验结果和其它理论结果相符合，其中NiAl的缺陷类广西人学硕十论文型与某些理论结果有所不同。