基于密度泛函理论的第一性原理，研究了铬、钼原子对 FeAl/Fe3 Al 相界面结合能及电子结构的影响。结果表明：铬、钼原子在 FeAl/Fe3 Al 相界面处均优先替代铝原子的位置，替代铝后均可提高相界面的结合能以及断裂强度；铬、钼原子的添加增加了 FeAl/Fe3 Al 相界面态密度的成键峰数量，分化了相界面处铝和铁原子的态密度形态，增加了相界面处的电荷密度。
The effects of Cr,Mo atoms on cohesive energy and electronic structure of FeAl/Fe3 Al phase interfaces were investigated by first-principle based on density functional theory.Results show that both Cr and Mo atoms preferentially substituted Al atoms on FeAl/Fe3 Al phase interfaces, and cohesive energy and fracture strength of phase interfaces increased,this attributed the substitution.Adding Cr and Mo atoms increased the number of bonding peaks of FeAl/Fe3 Al phase interface density of state,the form of density of state of Al and Fe atoms on FeAl/Fe3 Al phase interface,and the charge density of phase interface.
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