Cu、Mg、Ni、Ti、V掺杂Fe<sub>3</sub>Al的力学和电子性能的第一性原理计算

Cu、Mg、Ni、Ti、V掺杂Fe₃Al的力学和电子性能的第一性原理计算

摘要: 采用基于密度泛函理论的第一性原理方法计算金属间化合物Fe₃Al掺杂合金元素前后的弹性常数、泊松比和态密度，分析不同合金元素对金属间化合物Fe₃Al力学和电学性能以及态密度的影响。结果表明：Ni和Mg可以提高Fe₃Al的塑性，Cu、Ti和V会增加Fe₃Al的脆性。韧性最高的3种化合物的共价性和结构稳定性强弱都是Fe₁₂MgAl₃>Fe₁₁NiAl₄>Fe₁₁MgAl₄。Mg掺杂会降低Fe-Al之间的离子键，而Ni掺杂会增强Fe-Al之间的离子键。

Abstract: The elastic constants, Poisson's ratio and density of states of intermetallic compound Fe₃Al before and after doping alloy elements were calculated by the first principle method based on density functional theory, and the effects of different alloy elements on the mechanical and electrical properties and density of states of intermetallic compound Fe₃Al were analyzed. The results show that Ni and Mg can improve the plasticity of Fe₃Al. Cu, Ti and V can increase the brittleness of Fe₃Al. The covalent and structural stability of the three compounds with the highest toughness are Fe₁₂MgAl₃> Fe₁₁NiAl₄> Fe₁₁MgAl₄. Mg doping reduces the ionic bond between Fe-Al, while Ni doping enhances the ionic bonding between Fe and Al.