Journal
SURFACE SCIENCE
Volume 607, Issue -, Pages 118-123Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2012.07.027
Keywords
Lithium oxide; Superionic conductor; Surface; Frenkel defect; Vacancy; Molecular dynamics; Diffusion mechanism
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The changes induced by a surface in the atomic diffusion in Li2O are studied by molecular dynamics, using a rigid-ion potential model fitted to ab initio data. The properties of the {111} surface are investigated plane by plane at a temperature selected in the superionic phase. The Frenkel defect atomic-fraction and the lithium-ion migration are enhanced mainly in the topmost two planes. The equality of the interstitial and vacancy atomic-fractions found in the bulk is not observed in these planes. The surface migration predominantly occurs by two types of nearest-neighbor atomic jumps via a vacancy mechanism. A geometrical model of the atomic jump-frequency profile allows us to estimate the reduction of the vacancy migration-energy at the surface. We also find a spontaneous 1 x 2 reconstruction of the {110} surface. (c) 2012 Elsevier B.V. All rights reserved.
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