Peng, H.-L. and Voigtmann, Th. and Kolland, G. and Kobatake, H. and Brillo, J. (2015) Structural and dynamical properties of liquid Al-Au alloys. Physical Review B - Condensed Matter and Materials Physics, 92, p. 184201. American Physical Society. doi: 10.1103/PhysRevB.92.184201. ISSN 1098-0121.
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Abstract
We investigate temperature- and composition dependent structural and dynamical p roperties 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 conentration 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.
Item URL in elib: | https://elib.dlr.de/99744/ | ||||||||||||||||||
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Document Type: | Article | ||||||||||||||||||
Title: | Structural and dynamical properties of liquid Al-Au alloys | ||||||||||||||||||
Authors: |
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Date: | 2015 | ||||||||||||||||||
Journal or Publication Title: | Physical Review B - Condensed Matter and Materials Physics | ||||||||||||||||||
Refereed publication: | Yes | ||||||||||||||||||
Open Access: | No | ||||||||||||||||||
Gold Open Access: | No | ||||||||||||||||||
In SCOPUS: | Yes | ||||||||||||||||||
In ISI Web of Science: | No | ||||||||||||||||||
Volume: | 92 | ||||||||||||||||||
DOI: | 10.1103/PhysRevB.92.184201 | ||||||||||||||||||
Page Range: | p. 184201 | ||||||||||||||||||
Publisher: | American Physical Society | ||||||||||||||||||
ISSN: | 1098-0121 | ||||||||||||||||||
Status: | Published | ||||||||||||||||||
Keywords: | liquid Al-Au alloys, thermophysical properties, molecular dynamics simulation, excess volume | ||||||||||||||||||
HGF - Research field: | Aeronautics, Space and Transport | ||||||||||||||||||
HGF - Program: | Space | ||||||||||||||||||
HGF - Program Themes: | Research under Space Conditions | ||||||||||||||||||
DLR - Research area: | Raumfahrt | ||||||||||||||||||
DLR - Program: | R FR - Research under Space Conditions | ||||||||||||||||||
DLR - Research theme (Project): | R - Vorhaben Materialwissenschaftliche Forschung (old) | ||||||||||||||||||
Location: | Köln-Porz | ||||||||||||||||||
Institutes and Institutions: | Institute of Materials Physics in Space | ||||||||||||||||||
Deposited By: | Voigtmann, Dr.rer.nat. Thomas | ||||||||||||||||||
Deposited On: | 24 Nov 2015 09:26 | ||||||||||||||||||
Last Modified: | 19 Oct 2021 09:57 |
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