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: Article

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

Huella dactilar

coordination number
Crystalline materials
liquid alloys
Liquids
liquids
diffusion coefficient
simulation
molecular dynamics
Molecular dynamics
crystals
Crystals
Computer simulation
temperature
Temperature

ASJC Scopus subject areas

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

Citar esto

Valencia-Balvn, Camilo ; Loyola, Claudia ; Osorio-Guilln, Jorge ; Gutirrez, Gonzalo. / Structural and dynamical properties of the Cu46Zr54 alloy in crystalline, amorphous and liquid state : A molecular dynamicstudy. En: Physica B: Condensed Matter. 2010 ; Vol. 405, N.º 24. pp. 4970-4977.
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Structural and dynamical properties of the Cu46Zr54 alloy in crystalline, amorphous and liquid state : A molecular dynamicstudy. / Valencia-Balvn, Camilo; Loyola, Claudia; Osorio-Guilln, Jorge; Gutirrez, Gonzalo.

En: Physica B: Condensed Matter, Vol. 405, N.º 24, 15.12.2010, p. 4970-4977.

Resultado de la investigación: Article

TY - JOUR

T1 - Structural and dynamical properties of the Cu46Zr54 alloy in crystalline, amorphous and liquid state

T2 - A molecular dynamicstudy

AU - Valencia-Balvn, Camilo

AU - Loyola, Claudia

AU - Osorio-Guilln, Jorge

AU - Gutirrez, Gonzalo

PY - 2010/12/15

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AB - 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.

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