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    Title: Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon
    Authors: Milman, V.;Payne, M. C.;Heine, V.;Needs, R. J.;Lin, J. S.;Lee, M. H.
    Contributors: 淡江大學化學學系
    Date: 1993-05
    Issue Date: 2013-07-09 15:28:32 (UTC+8)
    Publisher: College Park: American Physical Society
    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.
    Relation: Physical Review Letters 70(19), pp.2928-2931
    DOI: 10.1103/PhysRevLett.70.2928
    Appears in Collections:[化學學系暨研究所] 期刊論文

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