Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy
Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy
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DOI：
10.1103/physrevb.83.224111
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发表时间：
2011-06
影响因子：
3.7
通讯作者：
Atsuto Seko;I. Tanaka
中科院分区：
文献类型：
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作者：
Atsuto Seko;I. Tanaka
当我们结合大量的密度泛函理论计算和团簇展开方法来预测多组分体系的基态结构和组态热力学时，在整个结构范围内控制误差是必不可少的。对于这样的预测，远离随机结构的少数结构是重要的。本文提出了一种基于结构总体的聚类分析方法，该方法既能充分考虑少数结构的误差，又能考虑随机结构的误差。通过对镁铝尖晶石的构型行为的研究，证明了该方法的有效性。
Control of errors over the whole range of structures is essential when we combine a large set of density-functional theory calculations and the cluster expansion method for predicting the ground-state structures and configurational thermodynamics of multicomponent systems. Minority structures that are far from a random structure are important for such a prediction. In this paper, we propose a procedure based on the cluster analysis of the structure population, which can adequately take into account the errors of minority structures as well as those of random structures. The usefulness of the procedure is demonstrated by applying it to configurational behaviors of MgAl${}_{2}$O${}_{4}$ spinel.