INTERFACE STRUCTURE SEARCH METHOD

• Main Author: YOSHIO SATOSHI
• Format: Patent
• Language: English; Japanese
• Published: 11.04.2022
• Subjects: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES; MEASURING; PHYSICS; TESTING

To provide an interface structure search method with which it is possible to easily estimate a stable interface structure of solid and liquid phases.SOLUTION: Provided is an interface structure search method for searching for an interface structure of solid and liquid phases. This interface structure search method comprises: an initial structure determination step for determining a plurality of initial states in which molecules that the liquid phase contains are arranged on the surface of the solid phase, where the arrangement of the molecules that the liquid phase contains is different; a stable structure search step for performing a structure relaxation calculation regarding the plurality of initial structures and searching for a stable structure, respectively; a descriptor creation step for creating a descriptor that represents the stable structure obtained in the stable structure search step; and a model creation step for creating, using the descriptor, a model that predicts the energy of the interface structure. The method further includes an interface structure determination step for determining the interface structure using said model.SELECTED DRAWING: Figure 3 【課題】固相－液相の安定な界面構造を容易に推定できる界面構造探索方法を提供する。【解決手段】固相と、液相との界面構造を探索する界面構造探索方法であって、前記固相の表面に、前記液相が含有する分子が配置され、前記液相が含有する前記分子の配置が異なる複数の初期構造を決定する初期構造決定工程と、複数の前記初期構造について構造緩和計算を行い、それぞれ安定構造を探索する安定構造探索工程と、前記安定構造探索工程で求めた安定構造を表す記述子を作成する記述子作成工程と、前記記述子を用いて、前記界面構造のエネルギーを予測するモデルを作成するモデル作成工程と、を有し、前記モデルを用いて、前記界面構造を決定する界面構造決定工程と、を有する界面構造探索方法を提供する。【選択図】図３