| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562191 | Computational Materials Science | 2011 | 8 Pages |
Abstract
⺠A molecular dynamics approach is developed to compute the entropy generated during vacancy transport in the presence of a temperature gradient. ⺠The theory of the thermodynamics of irreversible processes is used to relate computed quantities to the reduced heat of transport. ⺠We predict that a single vacancy in a Lennard-Jones fcc crystal migrates up the temperature gradient. ⺠When vacancies are in equilibrium with the local temperature gradient, we predict the vacancy current is directed down temperature gradient. ⺠We predict the reduced heat of transport Qvâ-hfv=-0.25ε, and the heat of transport Qvâ=7.17ε.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Zachary McDargh, Patrick K. Schelling,