Tohoku University. Research Profiles

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Development of new materials based on the calculation of thermodynamic properties through electronic theory

update:2018-12-12
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Features
We are conducting studies on computing the free energies of materials; the structures and physical properties of grain boundaries and stacking faults; and the thermodynamic properties of the liquid and glassy phases by coupling first-principles calculations and cluster variation methods, as well as quantum molecular dynamics.

Targeted Application(s) / Industry
Furthermore, the world’s highest-purity materials are produced through a combination of chemical and physical refining methods to confirm the calculated thermodynamic properties with high accuracy and to develop new materials such as magnetic materials, semiconductors, and lightweight materials based on Mg and Al alloys.

Researchers

Institute of Multidisciplinary Research for Advanced Materials

OHTANI, Hiroshi , Professor
Doctor of Engineering

Keywords

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