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.

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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