Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Yue Qi; Tahir Çain; Yoshitaka Kimura; William A. Goddard

doi:10.1023/A:1020050901614

Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Yue Qi
, Tahir Çain
, Yoshitaka Kimura
, William A. Goddard

Beckman Institute

Research output: Contribution to journal › Conference article › peer-review

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.

Original language	English
Pages (from-to)	233-243
Number of pages	11
Journal	Journal of Computer-Aided Materials Design
Volume	8
Issue number	2-3
DOIs	https://doi.org/10.1023/A:1020050901614
Publication status	Published - 1 Dec 2001
Externally published	Yes
Event	3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop - Urbana, IL, United States Duration: 24 Jan 2001 → 25 Jan 2001

Keywords

Cu-Ag Alloy
Liquid metals
Viscosity

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10.1023/A:1020050901614

Cite this

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title = "Viscosities of liquid metal alloys from nonequilibrium molecular dynamics",

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 AuxCU1-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.",

keywords = "Cu-Ag Alloy, Liquid metals, Viscosity",

author = "Yue Qi and Tahir {\c C}ain and Yoshitaka Kimura and Goddard, \{William A.\}",

year = "2001",

month = dec,

day = "1",

doi = "10.1023/A:1020050901614",

language = "English",

volume = "8",

pages = "233--243",

journal = "Journal of Computer-Aided Materials Design",

issn = "0928-1045",

number = "2-3",

note = "3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop ; Conference date: 24-01-2001 Through 25-01-2001",

}

TY - JOUR

T1 - Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

AU - Qi, Yue

AU - Çain, Tahir

AU - Kimura, Yoshitaka

AU - Goddard, William A.

PY - 2001/12/1

Y1 - 2001/12/1

N2 - 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 AuxCU1-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.

AB - 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 AuxCU1-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.

KW - Cu-Ag Alloy

KW - Liquid metals

KW - Viscosity

UR - https://www.scopus.com/pages/publications/0036042129

U2 - 10.1023/A:1020050901614

DO - 10.1023/A:1020050901614

M3 - Conference article

AN - SCOPUS:0036042129

SN - 0928-1045

VL - 8

SP - 233

EP - 243

JO - Journal of Computer-Aided Materials Design

JF - Journal of Computer-Aided Materials Design

IS - 2-3

T2 - 3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop

Y2 - 24 January 2001 through 25 January 2001

ER -

Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Abstract

Keywords

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