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Structural and dynamical properties of liquid Al-Au alloys

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, 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/
Document Type:Article
Title:Structural and dynamical properties of liquid Al-Au alloys
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Peng, H.-L.DLR MPUNSPECIFIED
Voigtmann, Th.DLR MPUNSPECIFIED
Kolland, G.DLR MPUNSPECIFIED
Kobatake, H.UNSPECIFIEDUNSPECIFIED
Brillo, J.DLR MPUNSPECIFIED
Date:2015
Journal or Publication Title:Physical Review B
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 - Forschung unter Weltraumbedingungen
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:06 Sep 2019 15:29

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