Formation of Zr66.7Al11.1Ni22.2 noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model

A. Takeuchi, Y. Yokoyama, H. Kato, K. Yubuta, A. Inoue

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Molecular dynamics simulations with a scheme to treat groups of atoms in an intermetallic compound as a hypothetical cluster were performed for Zr-Ni base alloys by allowing random orientations of the clusters that were imitated to plastic crystals in a class of soft matter. A binary Zr66.7Ni33.3 and ternary Zr66.7Al11.1Ni22.2 and Zr66.7Al22.2Ni11.1 alloys were analyzed for their local atomic arrangements and forming ability of a noncrystalline structure with total pair-distribution and interference functions and Voronoi polyhedra. The analysis revealed that a Zr66.7Al11.1Ni22.2 alloy created from the tetragonal Zr2Ni structure by replacing Ni with Al reproduces the features of the local atomic arrangements of the experimental data for a Zr60Al15Ni25 bulk metallic glass (BMG) in a supercooled liquid state while the alloy from the Zr6Al2Ni structure by substituting Al and Ni atoms agrees to the BMG in an as-quenched state.

Original languageEnglish
Pages (from-to)819-826
Number of pages8
JournalIntermetallics
Volume16
Issue number6
DOIs
Publication statusPublished - 2008 Jun

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

Fingerprint Dive into the research topics of 'Formation of Zr<sub>66.7</sub>Al<sub>11.1</sub>Ni<sub>22.2</sub> noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model'. Together they form a unique fingerprint.

  • Cite this