Molecular dynamics study of structural and dynamical properties of ZrxNi100-x (x = 0 ∼ 100) amorphous and liquid alloys

Tomoyasu Aihara, Yoshiyuki Kawazoe, Tsuyoshi Masumoto

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulation for amorphous and liquid ZrxNi100-x (x = 0, 17, 33, 50, 67, 83, 100) alloys are performed as model experiment. Composition dependence of physical properties of the alloys are analyzed. Static structure is analyzed by pair distribution function and structure factor. Microscopic local energy fluctuation is analyzed by site potential energy. The calculations of the power spectrum of velocity autocorrelation function and self diffusion coefficient are performed as analysis for the single particle motion. The phonon dispersion relation, the mutually coupled motion, is estimated from the spectrum of particle current The structure, dynamics and energy are relevant to each other and they change at x = 33.

Original languageEnglish
Pages (from-to)57-63
Number of pages7
JournalScience Reports of the Rerearch Institutes Tohoku University Series A-Physics
Volume42
Issue number1
Publication statusPublished - 1996 Mar 1

Keywords

  • Amorphous
  • Diffusion
  • Liquid
  • Molecular dynamics (MD)
  • Pair distribution function
  • Phonon dispersion
  • Power spectrum
  • Site energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Metals and Alloys

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