First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides
文献类型：期刊论文
| 作者 | Zhao LK ; Zhao EJ ; Wu ZJ |
| 刊名 | acta physica sinica
 |
| 出版日期 | 2013 |
| 卷号 | 62期号:4页码:文献号: 046201 |
| 关键词 | RHENIUM DIBORIDE SUPERHARD TUNGSTEN |
| ISSN号 | 1000-3290 |
| 通讯作者 | zhao ej |
| 中文摘要 | the structural, thermodynamic, mechanical and electronic properties of 5d transitional metal diborides tmb2 (tm = hf-au) are systematically investigated by first-principles within density functional theory. for each diboride, three structures are considered, i.e., a1b(2), reb2 and wb2 structure. the calculated lattice parameters are in good agreement with previous theoretical and experimental results. from the calculated formation enthalpy, thermodynamic stability of compounds is predicted and the formation enthalpy increases from hfb2 to aub2. among the considered structures, a1b2 structure is the most stable for hfb2 and tab2; reb2 structure is the most stable for wb2, reb2, osb2, irb2 and aub2; wb2 structure is the most stable for ptb2. the reb2 in reb2 structure has the largest shear modulus (295 gpa), and is the hardest compound, which is in agreement with previous theoretical and experimental results. the calculated density of states shows that they are all metallic. their variation trends are discussed. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 中文 |
| WOS记录号 | WOS:000316859500056 |
| 公开日期 | 2014-04-16 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50055]  |
| 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 LK,Zhao EJ,Wu ZJ. First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides[J]. acta physica sinica,2013,62(4):文献号: 046201. |
| APA | Zhao LK,Zhao EJ,&Wu ZJ.(2013).First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides.acta physica sinica,62(4),文献号: 046201. |
| MLA | Zhao LK,et al."First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides".acta physica sinica 62.4(2013):文献号: 046201. |
入库方式： OAI收割
来源：长春应用化学研究所
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