Structural and dynamical properties of the Cu46Zr54 alloy in crystalline, amorphous and liquid state: A molecular dynamicstudy

Camilo Valencia-Balvn, Claudia Loyola, Jorge Osorio-Guilln, Gonzalo Gutirrez

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Molecular dynamics simulations for the crystal, amorphous and liquid Cu46Zr54 alloy were carried out on a system with up to 2000 particles, using a pairwise potential of the RosatoGuillopeLegrand type. All simulations were done in the microcanonical ensemble, for a initial density of 5.76 g/cm3, at different temperatures. A detailed analysis has been made by means of the pair-correlation function, coordination number, angle distribution, diffusion coefficient and vibrational density of states. We compared the main peaks of the amorphous phase with experimental data, obtaining a good agreement. The analysis of coordination number for the amorphous phase shows that the main building block of this phase are distorted icosahedron.

Original languageEnglish
Pages (from-to)4970-4977
Number of pages8
JournalPhysica B: Condensed Matter
Volume405
Issue number24
DOIs
Publication statusPublished - 15 Dec 2010

Keywords

  • Metallic glasses
  • Molecular dynamics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials
  • Electrical and Electronic Engineering

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