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

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)283-292
Number of pages10
JournalIntermetallics
Volume16
Issue number2
DOIs
Publication statusPublished - 2008 Feb 1

Keywords

  • B. Alloy design
  • B. Crystallography
  • B. Glasses, metallic
  • B. Phase transformations
  • E. Phase stability, prediction

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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