Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study
文献类型：期刊论文
| 作者 | Hao XF ; Xu YH ; Wu ZJ ; Zhou DF ; Liu XJ ; Cao XQ ; Meng J |
| 刊名 | physical review b
 |
| 出版日期 | 2006 |
| 卷号 | 74期号:22页码:文献编号：224112 |
| 关键词 | SUPERHARD MATERIALS ELECTRONIC-STRUCTURE CRYSTAL STRUCTURE DIBORIDE ELASTICITY DESIGN OSB2 RUB2 GAS |
| ISSN号 | 1098-0121 |
| 通讯作者 | hao xf |
| 中文摘要 | first-principle calculations are performed to investigate the structural, elastic, and electronic properties of reb2 and wb2. the calculated equilibrium structural parameters of reb2 are consistent with the available experimental data. the calculations indicate that wb2 in the p6(3)/mmc space group is more energetically stable under the ambient condition than in the p6/mmm. based on the calculated bulk modulus, shear modulus of polycrystalline aggregate, reb2 and wb2 can be regarded as potential candidates of ultra-incompressible and hard materials. furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. density of states and electron density analysis unravel the covalent bonding between the transition metal atoms and the boron atoms as the driving force of the high bulk modulus and high shear modulus as well as small poisson's ratio. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000243195600028 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/16099]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Hao XF,Xu YH,Wu ZJ,et al. Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study[J]. physical review b,2006,74(22):文献编号：224112. |
| APA | Hao XF.,Xu YH.,Wu ZJ.,Zhou DF.,Liu XJ.,...&Meng J.(2006).Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study.physical review b,74(22),文献编号：224112. |
| MLA | Hao XF,et al."Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study".physical review b 74.22(2006):文献编号：224112. |
入库方式： OAI收割
来源：长春应用化学研究所
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