Journal
CERAMICS INTERNATIONAL
Volume 44, Issue 12, Pages 14053-14062Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.ceramint.2018.05.002
Keywords
First-principles calculations; Tungsten triborides; Anisotropic elasticity; Sound velocity
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Funding
- National Natural Science Foundation of China [51761023]
- Reserve Talents Project of Yunnan Province [2015HB019]
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The first-principles calculations were used to predict the anisotropic elasticity and thermal properties of hexagonal (hP4-WB3, hP8-WB3 and hP16-WB3) and trigonal (hR24-WB3) WB3 triborides. The single-crystal and polycrystalline elastic properties were computed from the stress-strain method and Voigt-Reuss-Hill approximations, respectively. Based on the obtained elastic modulus, two theoretical models were used to theoretically calculate Vickers hardness H-v of WB3. The results showed that hP16-WB(3)and hR24-WB3 are potential candidates for superhard materials. The elastic anisotropies of WB 3 were characterized by elastic anisotropic indexes (A(U), A(comp) and A(shear), and A(1), A(2) and A(3)), three-dimensional views and projections of bulk, shear and Young's moduli. The anisotropic elasticity is ordered as hP8-WB3 > hP4-WB3 > hR24-WB3 > hP16-WB3. Furthermore, the thermal properties such as Debye temperature and sound velocity were computed from the elastic constants and moduli. Finally, the directional sound velocities were also discussed.
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