Application of Grid Increment Cluster Expansion to Modeling Potential Energy Surface of Cu-Based Alloys

被引：2

作者：

Tanaka, Ryohei ^{[1
]}

Takeuchi, Kazuhito ^{[1
]}

Yuge, Koretaka ^{[1
]}

机构：

[1] Kyoto Univ, Grad Sch Engn, Dept Mat Sci & Engn, Kyoto 6068501, Japan

来源：

MATERIALS TRANSACTIONS | 2015年 / 56卷 / 07期

关键词：

first-principles calculation; potential energy surface; alloy; AUGMENTED-WAVE METHOD; METALS; SILICON; SYSTEMS;

D O I：

10.2320/matertrans.M2015024

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We demonstrate the applicability of extended cluster expansion technique, GICE, to calculation of a potential energy surface (PES) at discrete position in terms of atomic arrangement with an example of Cu and Cu-Ti binary system on fcc lattice. We find that the proposed CE successfully predicts total energy within error of 0.5meV/atom for Cu and 1.2meV/atom for Cu-Ti with respect to DFT calculation, which indicates that this method can model the PES and possesses potential to formulate physical properties in terms of atomic arrangement.

引用

页码：1077 / 1080

页数：4

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