Efficient Ab initio Modeling of Random Multicomponent Alloys
Efficient Ab initio Modeling of Random Multicomponent Alloys
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DOI：
10.1103/physrevlett.116.105501
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发表时间：
2016-03-08
影响因子：
8.6
通讯作者：
Uberuaga, Bias P.
中科院分区：
文献类型：
--
作者：
Jiang, Chao;Uberuaga, Bias P.
在这封信中，我们提出了一种新的有序结构小集合(SSO)方法，它允许非常有效的随机多组分合金的从头计算建模。以反II-III尖晶石氧化物和等原子五元体心立方(所谓的高熵)合金为例，我们证明了SSOS可以达到与大型超晶胞或收敛良好的团簇展开相同的精度，但计算量显著减少。特别是，由于这种效率，可以快速筛选大量五元合金成分，从而识别出几种新的可能的高熵合金化学成分。本文提出的SSOS方法可以广泛地用于多组分材料的快速计算设计，特别是那些含有大量合金化元素的材料，这对其他方法来说是一个具有挑战性的问题。
We present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multicomponent alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In particular, because of this efficiency, a large number of quinary alloy compositions can be quickly screened, leading to the identification of several new possible high-entropy alloy chemistries. The SSOS method developed here can be broadly useful for the rapid computational design of multicomponent materials, especially those with a large number of alloying elements, a challenging problem for other approaches.