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摘要
By using first-principles calculations, the authors investigate the structural, mechanical, and electronic properties of experimentally synthesized Os0.5W0.5B2. The calculated structure 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.
- 出版日期2009-5
- 单位河南大学
