Superhardness, stability, and metallicity of diamondlike BC5: Density functional calculations
文献类型：期刊论文
| 作者 | Liang, YC ; Zhang, WQ ; Zhao, JZ ; Chen, LF |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2009 |
| 卷号 | 80期号:11 |
| 关键词 | BORON-NITRIDE GRAPHITE PRESSURE TRANSITION CARBON PSEUDOPOTENTIALS EQUATION STATE HARD |
| ISSN号 | 1098-0121 |
| 通讯作者 | Liang, YC (reprint author), Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China. |
| 中文摘要 | The recently synthesized diamondlike BC5 (d-BC5) was shown to own a few interesting physical properties, which are yet to be confirmed due to the difficulty in the synthesis of adequately sized single crystals. Our density functional calculations not only confirm d-BC5 to be an ultraincompressible and superhard material, but also reveal that it exhibits mechanical stability and metallic behavior. The higher energy barrier of d-BC5 (0.057 eV/atom higher than diamond) implies that d-BC5 is about 500 K more kinetically stable than diamond. Moreover, the trend that the mechanical properties drop with the increasing of boron content in diamondlike B-C compounds (d-BCx) can be understood through analyzing the electronic structures. The combination of high hardness, strong stiffness, large activation barrier, and metallic feature allows this series of d-BCx promising applications as advanced abrasives and electronic devices at high temperature and high-pressure conditions. |
| 收录类别 | SCI |
| 资助信息 | Shanghai NSF [08ZR1409400]; Local Colleges Faculty Construction of Shanghai MSTC [08210511900]; Innovation Program of Shanghai MEC [08YZ119]; Special Foundation; Research Startup Fund of Shanghai Ocean University |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/54112]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Liang, YC,Zhang, WQ,Zhao, JZ,et al. Superhardness, stability, and metallicity of diamondlike BC5: Density functional calculations[J]. PHYSICAL REVIEW B,2009,80(11). |
| APA | Liang, YC,Zhang, WQ,Zhao, JZ,&Chen, LF.(2009).Superhardness, stability, and metallicity of diamondlike BC5: Density functional calculations.PHYSICAL REVIEW B,80(11). |
| MLA | Liang, YC,et al."Superhardness, stability, and metallicity of diamondlike BC5: Density functional calculations".PHYSICAL REVIEW B 80.11(2009). |
入库方式： OAI收割
来源：物理研究所
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