论文标题

从头算全电子,兰道型理论和原子建模的中等渗透和高透镜康沃合金中的组成相稳定性

Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron, Landau-type theory and atomistic modelling

论文作者

Woodgate, Christopher D., Staunton, Julie B.

论文摘要

我们描述了对早期工作中的第一原理理论的实现和分析,其中是在表征电位参数的顺序参数方面扩展多组分合金的Gibbs自由能的主要术语。该理论包括重新安排电荷和其他电子设备在晶格部位变化的原子占用物的影响。除了对原子短距离顺序中的严格描述,还可以计算出适合于多组分设置中原子化建模的成对相互作用参数。从我们对一系列指示性系列的Cantor-Wu合金,Nico,Nicocr,Nicofecr和Nicofemncr的研究,我们发现相互作用不像伪差一样近似或仅限于最近的邻居范围。我们计算的阶订单过渡温度较低,与实验观测一致,而订购的性质则由Ni,CO和CR之间的相关性主导,而FE和MN相互作用弱相互作用。进一步的原子建模表明,这些多组分系统没有真正的单相低温基态。取而代之的是,通过大型构型熵和Fe,MN稀释效应,单相固体溶液保持在低温下保持稳定。我们方法的计算成本效益使其成为进一步探索多组分合金空间的好候选者。

We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize potential, compositional phases. The theory includes effects of rearranging charge and other electronics from changing atomic occupancies on lattice sites. As well as the rigorous description of atomic short-range order in the homogeneously disordered phase, pairwise interaction parameters suited for atomistic modelling in a multicomponent setting can be calculated. From our study of an indicative series of the Cantor-Wu alloys, NiCo, NiCoCr, NiCoFeCr, and NiCoFeMnCr, we find that the interactions are not approximated well either as pseudobinary or restricted to nearest neighbour range. Our computed order-disorder transition temperatures are low, consistent with experimental observations, and the nature of the ordering is dominated by correlations between Ni, Co, and Cr, while Fe and Mn interact weakly. Further atomistic modelling suggests that there is no true single-phase low-temperature ground state for these multicomponent systems. Instead the single-phase solid solution is kept stable to low temperatures by the large configurational entropy and the Fe, Mn dilution effects. The computationally cost-effectiveness of our method makes it a good candidate for further exploration of the space of multicomponent alloys.

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