Outline of Labolatory

Computational Materials Thermodynamics

Ohtani lab.

Ohtani lab.

- Hiroshi Ohtani
- Professor
- Liu Yuheng
- Assistant Professor
- Masanori Enoki
- Assistant Professor

Keywords

Major Grad.Sch. of Engineering

Web Site http://www2.tagen.tohoku.ac.jp/lab/ohtani/

- CALPHAD
- first-principles calculations
- materials design
- electronic theory

Major Grad.Sch. of Engineering

Web Site http://www2.tagen.tohoku.ac.jp/lab/ohtani/

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.

- 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
- Experimental research for phase diagrams of alloys
- Thermodynamic assessment of phase diagrams using CALPHAD method

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