Free energy and entropy of diffusion byab initiomolecular dynamics: Alkali ions in silicon
- 10 May 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 70 (19) , 2928-2931
- https://doi.org/10.1103/physrevlett.70.2928
Abstract
We have calculated the free energy of diffusion for lithium, sodium, and potassium ions in crystalline silicon by combining a thermodynamical integration method with ab initio molecular dynamics simulations. The entropy of diffusion is found to be negative, and its magnitude increases with increasing atomic size of the diffusing species.Keywords
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