Structural and dynamical properties of liquid Al-Au alloys

H. L. Peng, Th Voigtmann, G. Kolland, H. Kobatake, J. Brillo

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)

Abstract

We investigate temperature- and composition-dependent structural and dynamical properties of Al-Au melts. Experiments are performed to obtain accurate density and viscosity data. The system shows a strong negative excess volume, similar to other Al-based binary alloys. We develop a molecular-dynamics (MD) model of the melt based on the embedded-atom method (EAM), gauged against the available experimental liquid-state data. A rescaling of previous EAM potentials for solid-state Au and Al improves the quantitative agreement with experimental data in the melt. In the MD simulation, the admixture of Au to Al can be interpreted as causing a local compression of the less dense Al system, driven by less soft Au-Au interactions. This local compression provides a microscopic mechanism explaining the strong negative excess volume of the melt. We further discuss the concentration dependence of self- and interdiffusion and viscosity in the MD model. Al atoms are more mobile than Au, and their increased mobility is linked to a lower viscosity of the melt.

Original languageEnglish
Article number184201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number18
DOIs
Publication statusPublished - 2015 Nov 16

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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