过渡金属合金化对CrN结构、稳定性和塑性影响的从头算研究
Ab initio study of the alloying effect of transition metals on structure, stability and ductility of CrN
摘要：
用第一性原理计算研究了合金化对立方B1结构的三元氮化物系Cr_（1-x）TM_xN（TM=Sc，Y; Ti，Zr，Hf; V，Nb，Ta; Mo，W）的晶格参数、等构混合比和塑性的影响。最大的混合焓，由于大的晶格失配在Cr 1-xYxN固溶体显示出强烈的相分离的偏好，而Cr 1-xTaxN表现出负的混合焓在整个组成范围内，相对于立方B1结构的CrN和TaN，因此不太可能spinodally分解。Cr_（1-x）ScxN和Cr_（1-x）SnO_2 N的近零混合能谱归因于电子和晶格失配效应的相互抵消。在CrN涂层中加入少量的V、Nb、Ta、Mo或W可提高其延展性。
英文摘要：
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using first-principles calculations. Maximum mixing enthalpy due to large lattice mismatch in Cr1-xYxN solid solution shows a strong preference for phase separation, while Cr1-xTaxN exhibits a negative mixing enthalpy in the whole compositional range with respect to cubic B1 structured CrN and TaN, thus being unlikely to decompose spinodally. The near-to-zero mixing enthalpies of Cr1-xScxN and Cr1-xVxN are ascribed to the mutually counteracted electronic and lattice mismatch effects. Additions of small amounts of V, Nb, Ta, Mo or W into CrN coatings increase its ductility.
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