INTERFACE STRUCTURE SEARCH METHOD

• Main Author: YOSHIO SATOSHI
• Format: Patent
• Language: English; Japanese
• Published: 11.04.2022
• Subjects: BASIC ELECTRIC ELEMENTS; ELECTRICITY; INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES; MEASURING; PHYSICS; PROCESSES OR MEANS, e.g. BATTERIES, FOR THE DIRECT CONVERSIONOF CHEMICAL INTO ELECTRICAL ENERGY; TESTING

To provide an interface structure search method with which it is possible to search for an interface structure between a cathode material and an electrolytic solution.SOLUTION: Provided is an interface structure search method for searching for an interface structure between a cathode material and an electrolytic solution. This method interface structure search method comprises: an initial structure determination step for determining a plurality of initial states in which molecules that the electrolytic solution contains are arranged on the surface of the cathode material, where the arrangement of the molecules that the electrolytic solution contains is different; an energy calculation step for performing a structure relaxation calculation regarding the plurality of initial structures and finding the energy of a stable structure, for each of the plurality of initial structures; and a selection step for selecting a stable structure where the energy calculated in the energy calculation step is lowest, as an interface structure between the cathode material and the electrolytic solution. In the initial structure determination step, structures are selected as the initial structure in decreasing order of the preliminarily selected number of atoms coordinated to the electrolyte lithium included in the electrolytic solution.SELECTED DRAWING: Figure 1 【課題】正極材料と電解液との界面構造を探索できる界面構造探索方法を提供する。【解決手段】正極材料と、電解液との界面構造を探索する界面構造探索方法であって、前記正極材料の表面に、前記電解液が含有する分子が配置され、前記電解液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、複数の前記初期構造それぞれについて安定構造のエネルギーを求めるエネルギー算出工程と、前記エネルギー算出工程で求めたエネルギーが最も低くなる前記安定構造を前記正極材料と、前記電解液との界面構造として選択する選択工程と、を有し、前記初期構造決定工程では、前記電解液に含まれる電解質のリチウムに配位する予め選択した原子の数が多くなる構造から順に前記初期構造として選択する、界面構造探索方法を提供する。【選択図】図１