Molecular-dynamics calculation of the vacancy heat of transport

Patrick K. Schelling, Jacques Ernotte, Lalit Shokeen, J. Woods Halley, William C. Tucker

Research output: Contribution to journalArticlepeer-review

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 f v 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 f v 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 f v may be correlated with the activation entropy. The results are discussed in comparison with experimental and previous simulation results.

Original languageEnglish (US)
Article number023506
JournalJournal of Applied Physics
Volume116
Issue number2
DOIs
StatePublished - Jul 14 2014

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