Molecular-dynamics approach for determining the vacancy heat of transport

► A molecular dynamics approach is developed to compute the entropy generated during vacancy transport in the presence of a temperature gradient. ► The theory of the thermodynamics of irreversible processes is used to relate computed quantities to the reduced heat of transport. ► We predict that a single vacancy in a Lennard-Jones fcc crystal migrates up the temperature gradient. ► When vacancies are in equilibrium with the local temperature gradient, we predict the vacancy current is directed down temperature gradient. ► We predict the reduced heat of transport Qv∗-hfv=-0.25ε, and the heat of transport Qv∗=7.17ε.