Ab initio study on the electronic and mechanical properties of ReB and ReC
文献类型：期刊论文
| 作者 | Zhao EJ ; Wang JP ; Meng J ; Wu ZJ |
| 刊名 | journal of solid state chemistry
 |
| 出版日期 | 2009 |
| 卷号 | 182期号:4页码:960-965 |
| 关键词 | TRANSITION-METAL ELASTIC PROPERTIES SUPERHARD MATERIALS CRYSTAL-STRUCTURES HIGH-PRESSURE NITRIDES CARBIDE PLATINUM BORIDES RHENIUM |
| ISSN号 | 0022-4596 |
| 通讯作者 | wu zj |
| 中文摘要 | the structural, electronic, and mechanical properties of reb and rec have been studied by use of the density functional theory. for each compound, six structures are considered, i.e., hexagonal wc, nias, wurtzite, cubic nacl, cscl, and zinc-blende type structures. the results indicate that for reb and rec, wc type structure is energetically the most stable among the considered structures, followed by nias type structure. reb-wc (i.e., reb in wc type structure) and reb-nias are both thermodynamically and mechanically stable. rec-wc and rec-nias are mechanically stable and becomes thermodynamically stable above 35 and 55 gpa, respectively. the estimated hardness from shear modulus is 34 gpa for reb-wc, 28gpa for reb-nias, 35gpa for rec-wc and 37gpa for rec-nias, indicating that they are potential candidates to be ultra-incompressible and hard materials. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000265122500042 |
| 公开日期 | 2010-05-04 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/11751]  |
| 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 | Zhao EJ,Wang JP,Meng J,et al. Ab initio study on the electronic and mechanical properties of ReB and ReC[J]. journal of solid state chemistry,2009,182(4):960-965. |
| APA | Zhao EJ,Wang JP,Meng J,&Wu ZJ.(2009).Ab initio study on the electronic and mechanical properties of ReB and ReC.journal of solid state chemistry,182(4),960-965. |
| MLA | Zhao EJ,et al."Ab initio study on the electronic and mechanical properties of ReB and ReC".journal of solid state chemistry 182.4(2009):960-965. |
入库方式： OAI收割
来源：长春应用化学研究所
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