Theoretical design of structural materials

Abstract

A comprehensive understanding of the theoretical frameworks governing the structural and electronic properties of materials is essential for the rational design of advanced structural materials. We conduct theoretical materials design through computational materials science, including nanoscale first-principles calculations based on density functional theory (DFT). Our research aims to revolutionize materials development, which has traditionally relied on empirical model calculations based on experimental data and empirical parameters, by enabling predictive simulations across spatial and temporal scales beyond the reach of conventional first-principles calculations alone.

In this presentation, recent key findings are introduced, including: Effect of reactive elements in MCrAlX bond coat for durability improvement of thermal barrier coatings; Prediction of alloy phase diagram by first-principles calculations and a machine learning potential; Prediction of microstructure of alloys by first-principles phase field method; Electronic structure analysis by all electron GW calculations and its extension to perform molecular dynamics considering electron excited states: time-dependent GW (TDGW) using TOMBO (TOhoku Mixed Basis Orbitals ab initio program) code.