Construction of theoretical phase diagrams and development of new materials based on electronic theory

A remarkable development of electronic theory calculation has made it possible to reproduce thermodynamic properties of materials in simulations. In our division, we are conducting studies on theoretical phase diagrams of materials based on computing free energies of solids, physical properties of heterogeneous structures in crystals, and thermodynamic properties of liquid and glassy phases by coupling the firstprinciples calculations and the cluster variation methods, as well as the quantum molecular dynamics. Furthermore, the obtained results are clarified by means of experimental methods. These studies are certainly expected to provide quite useful tools for predicting new promising materials for structures and functions, and hence make an enormous contribution to the materials science.

Themes

• Establishment of base for materials design through metastable states
• Thermodynamic analysis on heterogeneous structures in metals and alloys
• Study on thermodynamic properties of liquid alloys
• Investigation on theoretical phase diagrams using the genetic algorithm
• Theoretical study on phase transformations in alloys by the Monte Carlo simulations