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A Theoretical Investigation on the Anisotropic Surface Stability and Oxygen Adsorption Behavior of ZrB 2
Author(s) -
Sun Wei,
Liu Jiachen,
Xiang Huimin,
Zhou Yanchun
Publication year - 2016
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.14441
Subject(s) - adsorption , materials science , oxygen , anisotropy , hexagonal crystal system , surface energy , morphology (biology) , surface (topology) , chemical physics , chemical engineering , crystallography , nanotechnology , composite material , chemistry , geometry , physics , mathematics , organic chemistry , quantum mechanics , biology , engineering , genetics
Surfaces play pivotal roles during the oxidation and interfacial bonding of ZrB 2 . To understand the surface properties, the anisotropic stability and oxygen adsorption behavior of ZrB 2 surfaces, including ( 11 2 ¯ 0 ), two types of (0001) and three types of ( 10 1 ¯ 0 ), were investigated by first‐principles calculations. Using a series of two‐region models, the surface energies were calculated and the (0001) surfaces were found to be less stable than the prismatic ones. The hexagonal rod‐like ZrB 2 grain morphology was predicted during the crystal growth under equilibrium conditions. The adsorption energies, electronic structure, and bonding feature of the adsorbed surfaces were also investigated. The Zr‐terminated surfaces were predicted to be more favorable to adsorb oxygen, and the (0001) surfaces should have better oxidation resistance than other surfaces in the equilibrium ZrB 2 grains. The Zr‐terminated (0001) surface was also speculated to be stable in the oxygen‐rich environment.