Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations
文献类型：期刊论文
| 作者 | Zhang MG ; Yan H ; Wei Q ; Wang H |
| 刊名 | journal of applied physics
 |
| 出版日期 | 2012 |
| 卷号 | 112期号:1页码:文献号: 013522 |
| 关键词 | SUPERHARD MATERIALS METAL BORIDES HARD |
| ISSN号 | 0021-8979 |
| 通讯作者 | zhang mg |
| 中文摘要 | using newly developed particle swarm optimization algorithm on crystal structural prediction, we first predicted that mob2 undergoes a phase transition from the low-pressure rhombohedral phase to a tetragonal alpha-thsi2-type phase with a volume drop of 4.01% when the applied pressure is 68 gpa. phonon calculations suggest the alpha-thsi2-type phase can be quenchable to ambient pressure. then, young's modulus e and shear modulus g as a function of crystal orientation for the alpha-thsi2-mob2 have been systematically investigated. further mechanical properties demonstrated that alpha-thsi2-mob2 possesses large bulk modulus of 322.3 gpa and high vickers hardness of 32.1 gpa, exceeding the hardness of alpha-sio2 (30.6 gpa) and beta-si3n4 (30.3 gpa). the excellent mechanical properties are attributed to the three-dimensional networks linked by strong covalent b-b bonding and mo-b covalent bonds in mob12 polyhedrons. (c) 2012 american institute of physics. [http://dx.doi.org/10.1063/1.4733954] |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000306513400042 |
| 公开日期 | 2013-05-20 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48065]  |
| 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 | Zhang MG,Yan H,Wei Q,et al. Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations[J]. journal of applied physics,2012,112(1):文献号: 013522. |
| APA | Zhang MG,Yan H,Wei Q,&Wang H.(2012).Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations.journal of applied physics,112(1),文献号: 013522. |
| MLA | Zhang MG,et al."Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations".journal of applied physics 112.1(2012):文献号: 013522. |
入库方式： OAI收割
来源：长春应用化学研究所
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