Abstract
Surfaces play pivotal roles during the oxidation and interfacial bonding of ZrB2. To understand the surface properties, the anisotropic stability and oxygen adsorption behavior of ZrB2 surfaces, including (), two types of (0001) and three types of (), 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 ZrB2 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 ZrB2 grains. The Zr‐terminated (0001) surface was also speculated to be stable in the oxygen‐rich environment.
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