Noncrystalline atomic arrangements computationally created from crystalline compound by treating groups of atoms as hypothetical clusters

A. Takeuchi, K. Yubuta, Yoshihiko Yokoyama, A. Makino, A. Inoue

研究成果: Article査読

17 被引用数 (Scopus)

抄録

A computational method to create a noncrystalline structure from a crystalline compound related to metallic glass has been proposed based on the idea that groups of atoms in a compound can be treated as hypothetical clusters. This computational method was applied to the C6Cr23 structure, which was viewed as an ensemble of clusters and remaining atoms in its a unit cell. Allowing the clusters to randomly rotate around their centers of mass caused drastic changes in the atomic arrangements from a crystalline to noncrystalline-like structure in the as-prepared structure. A subsequent relaxation in the molecular dynamics simulation confirmed the noncrystalline character of the atomic arrangements in the relaxed structure.

本文言語English
ページ(範囲)283-292
ページ数10
ジャーナルIntermetallics
16
2
DOI
出版ステータスPublished - 2008 2 1

ASJC Scopus subject areas

  • 化学 (全般)
  • 材料力学
  • 機械工学
  • 金属および合金
  • 材料化学

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