Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations
文献类型：期刊论文
| 作者 | Hao XF ; Wu ZJ ; Xu YH ; Zhou DF ; Liu XJ ; Meng J |
| 刊名 | journal of physics-condensed matter
 |
| 出版日期 | 2007 |
| 卷号 | 19期号:19页码:文献编号：196212 |
| 关键词 | CRYSTAL STRUCTURE HIGH-PRESSURE NITRIDES BORIDES DESIGN OSB2 RUB2 |
| ISSN号 | 0953-8984 |
| 通讯作者 | meng j |
| 中文摘要 | we investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides tmb2 (tm = hf, ta, w, re, os and ir, pt) in the pmmn space group using the ab initio pseudopotential total energy method. our calculations indicate that there is a relationship between elastic constant and valence electron concentration (vec): the bulk modulus and shear modulus achieve their maximum when the vec is in the range of 6.8-7.2. in addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the fermi level, which determines the cohesive energy and elastic properties. the maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of tm d-b p bonding states without filling the antibonding states. on the basis of the observed relationship, we predict that alloying w and re in the orthorhombic structure osb2 might be harder than alloying the ir element. indeed, the further calculations confirmed this expectation. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000246567300020 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/14259]  |
| 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,Wu ZJ,Xu YH,et al. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations[J]. journal of physics-condensed matter,2007,19(19):文献编号：196212. |
| APA | Hao XF,Wu ZJ,Xu YH,Zhou DF,Liu XJ,&Meng J.(2007).Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations.journal of physics-condensed matter,19(19),文献编号：196212. |
| MLA | Hao XF,et al."Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations".journal of physics-condensed matter 19.19(2007):文献编号：196212. |
入库方式： OAI收割
来源：长春应用化学研究所
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