Mechanical properties of Fe-rich Si alloy from Hamiltonian

Tetsuo Mohri, Ying Chen, Masanori Kohyama, Shigenobu Ogata, Arkapol Saengdeejing, Somesh Kumar Bhattacharya, Masato Wakeda, Shuhei Shinzato, Hajime Kimizuka

研究成果: Review article査読

17 被引用数 (Scopus)


The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method, molecular dynamics simulation, etc, applied to homogeneous and heterogeneous systems. Firstly, we examined the elastic properties based on electronic structure calculations in a homogeneous system and attributed the physical origin of the loss of ductility with increasing Si content to the combined effects of magneto-volume and D03 ordering. As a typical example of a heterogeneity forming a microstructure, we focus on grain boundaries, and segregation behavior of Si atoms is studied through high-precision electronic structure calculations. Two kinds of segregation sites are identified: looser and tighter sites. Depending on the site, different segregation mechanisms are revealed. Finally, the dislocation behavior in the Fe-Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure calculations. The solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation line. Furthermore, the clue to the peculiar work hardening behavior is discussed based on kinetic Monte Carlo simulations by focusing on the preferential selection of slip planes triggered by kink nucleation.

ジャーナルnpj Computational Materials
出版ステータスPublished - 2017 12 1

ASJC Scopus subject areas

  • モデリングとシミュレーション
  • 材料科学(全般)
  • 材料力学
  • コンピュータ サイエンスの応用


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