Hexagonal high-pressure phase of tantalum mononitride predicted from first principles
文献类型：期刊论文
| 作者 | Yan HY ; Dou CS ; Zhang MG ; Wang H |
| 刊名 | journal of applied physics
 |
| 出版日期 | 2013 |
| 卷号 | 113期号:8页码:文献号: 083502 |
| 关键词 | AUGMENTED-WAVE METHOD ELASTIC PROPERTIES TAN NITRIDE STABILITY FORM |
| ISSN号 | 0021-8979 |
| 通讯作者 | yan hy |
| 中文摘要 | based on the particle swarm optimization algorithm on crystal structural prediction, we first predict that tan undergoes a phase transition from the experimental theta-tan to a hexagonal p6(3)/mmc structure at 87.5gpa with volume drop of 1.6%. this hexagonal p6(3)/mmc structure is isostructural with anti-nias and can be quenchable to ambient pressure by further phonon dispersions calculations. the young's modulus e and shear modulus g as a function of crystal orientation for tan have thus been systematically investigated. the calculated mechanical properties suggest that the p6(3)/mmc-tan is ultra-incompressible and hard due to its high bulk modulus (336gpa), large shear modulus (214gpa), originating from a staking of "n-ta-n" sandwiches layers linked by strong covalent ta-n bonding. (c) 2013 american institute of physics. [http://dx.doi.org/10.1063/1.4792731] |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000315667500013 |
| 公开日期 | 2014-04-16 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50018]  |
| 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 | Yan HY,Dou CS,Zhang MG,et al. Hexagonal high-pressure phase of tantalum mononitride predicted from first principles[J]. journal of applied physics,2013,113(8):文献号: 083502. |
| APA | Yan HY,Dou CS,Zhang MG,&Wang H.(2013).Hexagonal high-pressure phase of tantalum mononitride predicted from first principles.journal of applied physics,113(8),文献号: 083502. |
| MLA | Yan HY,et al."Hexagonal high-pressure phase of tantalum mononitride predicted from first principles".journal of applied physics 113.8(2013):文献号: 083502. |
入库方式： OAI收割
来源：长春应用化学研究所
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