Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7887048 | Ceramics International | 2018 | 36 Pages |
Abstract
The structural, electronic and optical properties of six WB2 diborides with hP3, hP6, hP12, oP6, hR9 and hR18 structures were systematically investigated using the first-principles calculation based on density functional theory. The optimized atomic coordinates and lattice parameters agree well with the corresponding experimental and theoretical results. All WB2 are energetically stable, and hP6-WB2 has the best phase stability and hP3-WB2 shows the worst phase stability. The results of density of states and the charge density differences indicate that WB2 have the strong W-B and B-B covalent bonds. The hardness was obtained from the Mulliken population. The predicted values of absorption coefficient α(Ï) and reflectivity R(Ï) reveal that the laser with a longer wavelength is recommended during the synthesis of WB2 coatings on the substrate surface using the Nd-YAG laser. Finally, the anisotropy in optical properties for WB2 was discussed via the polycrystalline and directional static dielectric constants ε1(0) and static refractive indexes n(0).
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Dan Liu, Yonghua Duan, Weizong Bao,