Recent advances in computational materials science

Abstract

Computational materials science is an exciting field which holds much future potential. In this article, at first, the dramatic advances of the computational methodologies are briefly summarized at scales from the atomistic to macroscopic levels. Then, each coauthor introduces the three research fields in detail, (1) CALPHAD modeling supported by key experiments and first-principles calculation, (2) Studies on the phase transformation in alloys based on the MD simulations, and (3) Predictions of the microstructure evolution and the mechanical properties based on the phase-field method, where remarkable progresses have been attained.