The heat of transport of vacancies in model fcc solids

Computational methodology for analysis of the Soret effect in crystals: Application to hydrogen in palladium

“…This approach has been applied in several studies to the study the thermodiffusion of vacancies in fcc crystals. [23][24][25] As with the constrained-dynamics method, the Gillan approach at finite temperature has the advantage of being applicable to systems where diffusion is too slow to be observed on a typical MD time scale. However, we are aware of no studies that have been done to validate the finite-temperature method in Ref.…”

On the Soret effect in binary nonstoichiometric oxides—kinetic demixing of cuprite in a temperature gradient

“…Serious achievements have been made quite recently by molecular dynamic simulations of simple solids (noble gas crystals, gold) by Jones et al [42][43][44]. Based on a formalism by Gillan [45], Jones et al determine the heat of transport of atoms in noble gas crystals moving by a simple vacancy mechanism.…”

Molecular-dynamics calculation of the vacancy heat of transport

“…We have recently introduced a new method, termed constrained-dynamics, for computation of the heat of transport of vacancies and interstitial solutes. 1,2 The method, which is quite different from earlier approaches, [3][4][5][6][7][8][9] was shown to give satisfactory agreement when compared to Green-Kubo calculations, 2 and generally reasonable values for the heat of transport in comparison to experiment. 1 In Ref.…”

“…Thus F ext is a coarse-grained force, appropriate for inclusion in the macroscopic description of the constrained calculation in Eq. (7). During this molecular dynamics calculation, there is only one vacancy and it is not allowed to flow.…”