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Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Qi, Yue and Çağin, Tahir and Kimura, Yoshitaka and Goddard, William A., III (2001) Viscosities of liquid metal alloys from nonequilibrium molecular dynamics. Journal of Computer-Aided Materials Design, 8 (2-3). pp. 233-243. ISSN 0928-1045. https://resolver.caltech.edu/CaltechAUTHORS:20190924-113950309

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Abstract

We have developed a nonequilibrium molecular dynamics (NEMD) approach to predict viscosity by including external shear rates directly into the Hamiltonian equations of motion. Using the quantum Sutton–Chen (Q–SC) many-body potentials for Au and Cu, we applied NEMD to predict the viscosity as a function of shear rates for Au_xCu_(1−x) alloys with x ranging from 0 to 100%. This was done for temperatures of 1500 K to 2000 K. The predicted viscosities are in reasonable agreement with experiment. In particular, we find that fixing the density and changing the temperature leads to very little change in the shear viscosity. Thus, the temperature dependence in viscosity is mainly due to the change in density with temperature.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1023/a:1020050901614DOIArticle
ORCID:
AuthorORCID
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2001 Kluwer Academic Publishers.
Subject Keywords:Cu-Ag Alloy; Liquid metals; Viscosity
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0483
Issue or Number:2-3
Record Number:CaltechAUTHORS:20190924-113950309
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20190924-113950309
Official Citation:Qi, Y., Çağin, T., Kimura, Y. et al. Journal of Computer-Aided Materials Design (2001) 8: 233. https://doi.org/10.1023/A:1020050901614
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:98833
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:24 Sep 2019 20:46
Last Modified:03 Oct 2019 21:44

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