Ab initio study of Os0.5W0.5B2, Re0.5W0.5B2, and Os0.5Re0.5B2 with high shear modulus |
| |
Authors: | Xiang Po Du Yuan Xu Wang |
| |
Institution: | Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, P.R. China |
| |
Abstract: | By using first‐principles calculations, the authors investigate the structural, mechanical, and electronic properties of experimentally synthesized Os0.5W0.5B2. The calculated structural parameters and elastic properties are in good agreement with the experimental results. In addition, two new 5d transition‐metal diborides (Re0.5W0.5B2 and Os0.5Re0.5B2) are predicted to have promising large shear moduli. The latter mainly come from the non‐uniform distribution of valence charge density, which raises the value of the shear moduli. We discuss potentially high hardness in these materials. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) |
| |
Keywords: | 62 20 de 64 30 Ef 71 15 Mb 71 20 Be 81 05 Zx |
|
|