FREE-ENERGY AND ENTROPY OF DIFFUSION BY ABINITIO MOLECULAR-DYNAMICS -ALKALI IONS IN SILICON

Authors
MILMAN V PAYNE MC HEINE V NEEDS RJ LIN JS LEE MH
Citation
V. Milman et al., FREE-ENERGY AND ENTROPY OF DIFFUSION BY ABINITIO MOLECULAR-DYNAMICS -ALKALI IONS IN SILICON, Physical review letters, 70(19), 1993, pp. 2928-2931
Citations number
30
Categorie Soggetti
Physics
Journal title
Physical review letters → ACNP
ISSN journal
00319007
Volume
70
Issue
19
Year of publication
1993
Pages
2928 - 2931
Database
ISI
SICI code
0031-9007(1993)70:19<2928:FAEODB>2.0.ZU;2-I
Abstract
We have calculated the free energy of diffusion for lithium, sodium, a nd potassium ions in crystalline silicon by combining a thermodynamica l integration method with ab initio molecular dynamics simulations. Th e entropy of diffusion is found to be negative, and its magnitude incr eases with increasing atomic size of the diffusing species.