Abbreviated Journal Title
J. Appl. Phys.
NI-AL SYSTEM; COMPUTER-SIMULATION; THERMAL DIFFUSION; SOLIDS; GOLD; LATTICE; Physics, Applied
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 of Applied Physics
Schelling, Patrick K.; Ernotte, Jacques; Schokeen, Lalit; Halley, J. Woods; and Tucker, William C., "Molecular-dynamics calculation of the vacancy heat of transport" (2014). Faculty Bibliography 2010s. 6056.