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利用第一原理研究了过渡金属元素Cr或Ni在Fe3Al合金中的优先占位行为及其合金化效应.计算结果表明:Cr或Ni的取代有助于Fe3Al合金体系更稳定,Cr优先占据FeI位,Ni优先占据FeII位.Fe2NiAl-II具有最小的剪切模量G,杨氏模量E和G/B值,因此Fe2NiAl-II合金的韧性、延展性最佳.态密度和电荷密度图表明,过渡金属元素的取代提高了它们与近邻基体原子之间的相互作用,削弱了Al和Fe的相互作用.
The first place principle of Cr or Ni transition metal elements in the Fe3Al alloy preferential place behavior and alloying effect calculated results show that: Cr or Ni substitution contribute to Fe3Al alloy system is more stable, Cr preferentially occupy the FeI bit , Ni preferentially occupies the FeII site.Fe2NiAl-II has the lowest shear modulus G, Young’s modulus E and G / B value, so the ductility and ductility of Fe2NiAl-II alloy are the best.The state density and charge density map show , The substitution of transition metal elements increases the interaction between them and the nearest neighbor atoms and weakens the interaction between Al and Fe.