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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. doi:10.1023/a:1020050901614.

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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
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URLURL TypeDescription
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
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Issue or Number:2-3
Record Number:CaltechAUTHORS:20190924-113950309
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Official Citation:Qi, Y., Çağin, T., Kimura, Y. et al. Journal of Computer-Aided Materials Design (2001) 8: 233.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:98833
Deposited By: Tony Diaz
Deposited On:24 Sep 2019 20:46
Last Modified:16 Nov 2021 17:41

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