Abstract
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the composition, structure, and hardness properties of WB3+x (x < 0.5). We provide robust evidence for the occurrence of stoichiometric WB3 and non-stoichiometric WB3+x, both crystallizing in the metastable hP16 (P63/mmc) structure. No signs for the formation of the highly debated WB4 (both hP20 and hP10) phases were found. Our results rationalize the seemingly contradictory high-pressure experimental findings and suggest that the interstitial boron atom is located in the tungsten layer and vertically interconnect with four boron atoms, thus forming a typical three-center boron net with the upper and lower boron layers in a three-dimensional covalent network, which thereby strengthen the hardness.
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