Hiroshi Ohtani
Liu Yuheng
Assistant Professor
Masanori Enoki
Assistant Professor
  • first-principles calculations
  • materials design
  • electronic theory

Major Grad.Sch. of Engineering
Web Site http://www2.tagen.tohoku.ac.jp/lab/ohtani/

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 first-principles 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.


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