MISC

2019年9月1日

Composition dependence of solid-liquid interfacial energy of Fe-Cr binary alloy from molecular dynamics simulations

Computational Materials Science
  • Kensho Ueno
  • ,
  • Yasushi Shibuta

167
開始ページ
1
終了ページ
7
DOI
10.1016/j.commatsci.2019.05.023

© 2019 Elsevier B.V. Composition dependence of the solid-liquid interfacial energy for Fe-Cr binary alloy is closely investigated by the molecular dynamics simulation in conjunction with the capillary fluctuation method. The solid-liquid interfacial energy of Fe-Cr alloy doesn't increase monotonically with increasing Cr composition but takes the minimum at approximately Fe-19.1at%Cr. Regarding the anisotropy effect, the interfacial energy of solid-liquid interface with (1 0 0) orientation is larger than those of (1 1 0) and (1 1 1) orientations at all compositions. Moreover, the effect of solute partition on the solid-liquid interfacial energy is discussed on the basis of a conceptual calculation using the solid-liquid biphasic system with various hypothetical compositions. The fluctuation of the interface becomes smooth at the solid-liquid interface with the small partition coefficient, which results in a large solid-liquid interfacial energy.

リンク情報
DOI
https://doi.org/10.1016/j.commatsci.2019.05.023
URL
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85065730593&origin=inward
ID情報
  • DOI : 10.1016/j.commatsci.2019.05.023
  • ISSN : 0927-0256
  • SCOPUS ID : 85065730593

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