Microstructures in Iron-rich FeSi Alloys by First-principles Phase Field and Special Quasirandom Structure Methods

DOI Web Site 参考文献37件 オープンアクセス
  • Ohno Kaoru
    Graduate School of Engineering, Yokohama National University Research Center for Structural Materials, National Institute for Materials Science
  • Kuwahara Riichi
    Dassault Systèmes K. K.
  • Sahara Ryoji
    Research Center for Structural Materials, National Institute for Materials Science
  • Pham Thi Nu
    Graduate School of Engineering, Yokohama National University
  • Bhattacharyya Swastibrata
    Department of Physics, Birla Institute of Technology and Science Pilani, K. K. Birla Goa Campus
  • Kawazoe Yoshiyuki
    New Industry Creation Hatchery Center, Tohoku University School of Physics, Institute of Science, Suranaree University of Technology Physics and Nanotechnoloy, SRM Institute of Science and Technology
  • Fujisaki Keisuke
    Department of Advanced Science and Technology, Toyota Technological Institute

抄録

<p>Coarse grained phase morphologies of iron-rich region of FeSi alloys at 1050 K are investigated by using first-principles phase field and special quasirandom structure methods without relying on any experimental or empirical information. From the free energy comparison, we find that, for the Si concentration less than 25 at%, a solid-solution-like homogeneous phase is most stable, although a random pattern in nm scale consisting of B2 Fe4–xSix and D03 Fe3Si phases may appear at 12.5 at% Si at somewhat lower temperatures. We make a conjecture that, around 12.5 at% Si, such a random pattern in nm scale is the origin of the zero magnetostriction and low magnetic anisotropy. This solves a long-standing problem of the experimentally observed zero magnetostriction at 6.5 wt% Si. On the other hand, for the Si concentration slightly larger than 25 at%, FeSi alloys prefer two-phase coexistence of the D03 Fe3Si phase and the B2 FeSi phase. All these findings are in good accordance with the available experimental evidence.</p>

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