鉄鋼における熱力学物性値の電子論計算とFe-Mo-B 三元系理論状態図への応用

Translated title of the contribution: Electron Theory Calculation of Thermodynamic Properties of Steels and Its Application to Theoretical Phase Diagram of the Fe-Mo-B Ternary System

Masanori Enoki, Kota Takahashi, Soei MiToMi, Hiroshi ohTani

Research output: Contribution to journalArticlepeer-review

Abstract

In this study, the ground structures of the Fe-Mo-B ternary systems were estimated by first-principles calculations based on genetic algorithm and the free energies of their structures are evaluated by electronic calculations and statistical thermodynamic techniques. In addition, the phase diagram at finite temperature was theoretically constructed using the calculated free energies and the result was compared with the experimental knowledge. The space groups and compositions of many ground structures obtained by the calculations correspond well with the experimental findings, but the agreement is not perfect. However, by including metastable structures by only a few kJ/mol than the ground state, it becomes clear that the appearance of almost all structures can be predicted based on this technique. The new calculation technique of such theoretical phase diagrams suggested in the present study is expected to open up the possibility of estimation of unknown phase diagram, reexamination of experimental phase diagrams and discovery of new phases. On the other hand, examining the calculation conditions for improving the accuracy of energy calculation, consideration of the anharmonicity of atomic vibration, magnetic entropy effect, handling of solid solution, etc. are mentioned as problems requiring further consideration.

Translated title of the contributionElectron Theory Calculation of Thermodynamic Properties of Steels and Its Application to Theoretical Phase Diagram of the Fe-Mo-B Ternary System
Original languageJapanese
Pages (from-to)923-933
Number of pages11
JournalTetsu-To-Hagane/Journal of the Iron and Steel Institute of Japan
Volume107
Issue number11
DOIs
Publication statusPublished - 2021 Nov

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Metals and Alloys
  • Materials Chemistry

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