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

Resultado de la investigación: Contribución a una revistaArtículo

4 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)4970-4977
Número de páginas8
PublicaciónPhysica B: Condensed Matter
Volumen405
N.º24
DOI
EstadoPublicada - 15 dic 2010

Áreas temáticas de ASJC Scopus

  • Física de la materia condensada
  • Materiales electrónicos, ópticos y magnéticos
  • Ingeniería eléctrica y electrónica

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