淡江大學機構典藏:Item 987654321/61816
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    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/61816


    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:[Graduate Institute & Department of Chemistry] Journal Article

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