First principles based multiscale model of the configuration dependent materials properties

Abstract

Configuration dependent properties are important properties in order to control industrial process or chemical reaction in steel production and chemical experiment, and these are also used for predict mechanical properties of materials. In general, understanding configuration dependent properties is an important factor in predicting mechanical properties, such as toughness or tensile properties of alloys in steel industries, but recently, many studies applied configuration dependent properties to estimate the properties of electrical/electronic materials, catalyst materials, or nanostructured materials. In chapter 2~5, we developed the method in order to predict adsorption energy on large size Au nanoparticles which are difficult to calculate by using DFT method with fundamental study of $CO_2$ reduction reaction, and we carried out fundamental study for understanding principles of concentration mixing method in order to enhance specific phase stability and electronic properties for solar cell in chapter 6.