表面と真空
Online ISSN : 2433-5843
Print ISSN : 2433-5835
特集「データ駆動科学による表面・真空科学研究の新展開」
機械学習を用いた物質界面構造の高速決定
清原 慎溝口 照康
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ジャーナル 認証あり

2019 年 62 巻 3 号 p. 130-135

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Interface plays crucial roles for mechanical and functional properties. Despite its importance, the structure-property relationships of the interface have not been fully understood because a determination of the interface structure accompanies huge computations which is caused by the degrees of geometrical freedom of the interface. The acceleration of the interface structure searching is important for the comprehensive understanding of the structure-property relationships of the interface. Here, we applied machine learning techniques for the interface structure searching. Two methods, virtual screening and kriging, are mainly introduced. Our methods achieved considerably high efficiency and can be applied to any materials.

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