期刊
SCRIPTA MATERIALIA
卷 50, 期 7, 页码 1045-1049出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2003.12.024
关键词
molecular dynamics; surface energy; surface structure; binary oxides; octopolar reconstruction
NiO surfaces are reconstructed using an octopolar basis and simulated by molecular dynamics. Stable structures form in all cases (even when the as-cut surface is unstable) with lower energies than their unmodified counterparts. High-energy surfaces are observed to spontaneously form microfacets corresponding to reconstructed surfaces at high temperatures. (C) 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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