Molecular dynamics simulations based on plastic crystal model with introducing united atom scheme demonstrated for Zr2Ni metallic glass

Akira Takeuchi, Akihisa Inoue

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Molecular dynamics (MD) simulations were performed for a Zr2Ni alloy by referring to crystallographic features of a metastable Zr2Ni phase. Simulation method was identical to our previous studies named plastic crystal model (PCM), which includes crystallographic operations for an intermetallic compound in terms of the random rotations of hypothetical clusters around their center of gravity and subsequent annealing at a low temperature. On the basis of MD-PCM, the present study considers an additional refinement named united atom scheme (UAS) on the motions of atoms in the hypothetical clusters. In MD-PCM-UAS, Dreiding potential was assigned for atomic bonds in a cluster whereas Generalized Embedded Atom Method potential for the other atomic pairs. The simulation results by MD-PCM-UAS yield a liquid-like structure. However, annealing did not cause subsequent structural relaxation, which differs from the results by MD-PCM and conventional MD simulations. Further simulations based on MD-PCM-UAS were performed for a nanostructure comprising clusters and glue atoms, leading to the best fit with the experimental data.

Original languageEnglish
Title of host publicationTHERMEC 2011
PublisherTrans Tech Publications Ltd
Pages1337-1342
Number of pages6
ISBN (Print)9783037853030
DOIs
Publication statusPublished - 2012
Event7th International Conference on Processing and Manufacturing of Advanced Materials, THERMEC'2011 - Quebec City, QC, Canada
Duration: 2011 Aug 12011 Aug 5

Publication series

NameMaterials Science Forum
Volume706-709
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Other

Other7th International Conference on Processing and Manufacturing of Advanced Materials, THERMEC'2011
CountryCanada
CityQuebec City, QC
Period11/8/111/8/5

Keywords

  • Cluster
  • Glue atom
  • Metallic glass
  • Molecular dynamics simulation
  • Plastic crystal

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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