Journal
APPLIED PHYSICS LETTERS
Volume 93, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2977760
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Funding
- NSAF of China [10676011]
- China 973 Program [2005CB724400]
- Cheung Kong Scholars Programme of China
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First-principles calculations were performed on the superhard material, WB4 ( Vicker hardness exceeding 46 GPa), to reveal the origin of its high hardness. Our simulated lattice parameters, bulk modulus, and hardness are in excellent agreement with the experimental data. A three-dimensional B network with a peculiar B-2 dimer along the z-axis and a xy planar honeycomb B sublattice is uncovered to be mainly responsible for the high hardness. We further predicted that five other transition metal B compounds (TMB4, TM= Re, Mo, Ta, Os, and Tc) within the WB4 structure are potential superhard materials. (c) 2008 American Institute of Physics.
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