体心立方结构NiCu，FeCu合金的能量和结构性质的第一性原理研究
The energetic and structural properties of bcc NiCu, FeCu alloys: a first-principles study
摘要：
利用特殊的准无规结构（SQS），对Fe-Cu-Ni合金钢中以析出第二相形式存在的亚稳bcc NiCu和FeCu合金进行了第一性原理计算。报道了这些合金的混合能谱、态密度和平衡晶格参数。结果表明，准化学方法和Vegard规则可以很好地预测FeCu合金的能量和结构性质，但不能预测NiCu合金的能量和结构性质。其原因在于铁磁态与顺磁态的竞争导致NiCu与FeCu合金的键能随成分变化的差异。此外，计算结果表明，这些合金的能量和结构性能可以很好地解释铁素体钢中相应析出相的局部成分。
英文摘要：
Using special quasirandom structures (SQS's), we perform first-principles calculations studying the metastable bcc NiCu and FeCu alloys which occur in Fe-Cu-Ni alloy steels as precipitated second phase. The mixing enthalpies, density of state, and equilibrium lattice parameters of these alloys are reported. The results show that quasi-chemical approach and vegard rule can well predict the energetic and structural properties of FeCu alloys but fail to yield that of NiCu. The reason rests with the difference of bond energy variation with composition between NiCu and FeCu alloys induced by competition between ferromagnetic and paramagnetic state. Furthermore, the calculated results show that the energetic and structural properties of these alloys can well explain the local composition of the corresponding precipitates in ferrite steels.
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