Title

Molecular-dynamics calculation of the vacancy heat of transport

Authors

Authors

P. K. Schelling; J. Ernotte; L. Shokeen; J. W. Halley;W. C. Tucker

Comments

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Abbreviated Journal Title

J. Appl. Phys.

Keywords

NI-AL SYSTEM; COMPUTER-SIMULATION; THERMAL DIFFUSION; SOLIDS; GOLD; LATTICE; Physics, Applied

Abstract

We apply the recently developed constrained-dynamics method to elucidate the thermodiffusion of vacancies in a single-component material. The derivation and assumptions used in the method are clearly explained. Next, the method is applied to compute the reduced heat of transport Q*(v) - h(fv) for vacancies in a single-component material. Results from simulations using three different Morse potentials, with one providing an approximate description of Au, and an embedded-atom model potential for Ni are presented. It is found that the reduced heat of transport Q*(v) - h(fv) may take either positive or negative values depending on the potential parameters and exhibits some dependence on temperature. It is also found that Q*(v) - h(fv) may be correlated with the activation entropy. The results are discussed in comparison with experimental and previous simulation results. (C) 2014 AIP Publishing LLC.

Journal Title

Journal of Applied Physics

Volume

116

Issue/Number

2

Publication Date

1-1-2014

Document Type

Article

Language

English

First Page

10

WOS Identifier

WOS:000340267600018

ISSN

0021-8979

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