Acceleration of stable interface structure searching using a kriging approach

被引：53

作者：

Kiyohara, Shin ^{[1
]}

Oda, Hiromi ^{[1
]}

Tsuda, Koji ^{[2
,3
,4
]}

Mizoguchi, Teruyasu ^{[1
]}

机构：

[1] Univ Tokyo, Inst Ind Sci, Meguro Ku, Tokyo 1538505, Japan

[2] Univ Tokyo, Grad Sch Frontier Sci, Dept Computat Biol, Kashiwa, Chiba 2778561, Japan

[3] Natl Inst Mat Sci, Ctr Mat Res Informat Integrat, Tsukuba, Ibaraki 3050047, Japan

[4] Natl Inst Adv Ind Sci & Technol, Biotechnol Res Inst Drug Discovery, Koto Ku, Tokyo 1350064, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2016年 / 55卷 / 04期

关键词：

GRAIN-BOUNDARY STRUCTURE; COPPER; SIMULATION; ENERGY;

D O I：

10.7567/JJAP.55.045502

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Crystalline interfaces have a tremendous impact on the properties of materials. Determination of the atomic structure of the interface is crucial for a comprehensive understanding of the interface properties. Despite this importance, extensive calculation is necessary to determine even one interface structure. In this study, we apply a technique called kriging, borrowed from geostatistics, to accelerate the determination of the interface structure. The atomic structure of simplified coincidence-site lattice interfaces were determined using the kriging approach. Our approach successfully determined the most stable interface structure with an efficiency almost 2 orders of magnitude better than the traditional "brute force" approach. (C) 2016 The Japan Society of Applied Physics

引用

页数：4

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