Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1562375 | Computational Materials Science | 2011 | 10 Pages |
Abstract
⺠This paper investigates the low-index surfaces of WC polymorphs by using DFT. ⺠The electronic structures, chemical stabilities and thermodynamic properties are studied. ⺠There are large relaxations within the top three layers for all termination surfaces, and charge density falls greatly toward the vacuum. ⺠The surface energies for all low-index surfaces are large, which indicate the reactive features. ⺠The most stable surfaces correspond to the (0 0 1) surface with W termination for α-WC, and the (0 0 1) non-polar surface for β-WC.
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Authors
Yefei Li, Yimin Gao, Bing Xiao, Ting Min, Zijian Fan, Shengqiang Ma, Dawei Yi,