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: | 28 Nov 2023 08:47 |
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