【摘 要】
：
The hardness, electronic, and elastic properties of 5d transition metal diborides with ReB_2 structure are studied theoretically by using the first principles c
【机 构】
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Postdoctoral Research Station of Computer Science and Technology, School of Information Science and
【出 处】
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Chinese Physics B
论文部分内容阅读
The hardness, electronic, and elastic properties of 5d transition metal diborides with ReB_2 structure are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for estimating the hardness and partial number of effective free electrons for each bond in multibond compounds with metallicity are presented. Based on the formulas, IrB_2 has the largest hardness of 21.8 GPa, followed by OsB_2(21.0 GPa) and ReB_2(19.7 GPa), indicating that they are good candidates as hard materials.
The hardness, electronic, and elastic properties of 5d transition metal diborides with ReB_2 structures are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for estimating the hardness and partial number of effective free electrons for each bond in multibond compounds with metallicity are presented. Based on the formulas, IrB_2 has the largest hardness of 21.8 GPa, followed by OsB_2 (21.0 GPa) and ReB_2 (19.7 GPa), indicating that they are good candidates as hard materials.
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