First Principles Investigation on the Ultra-Incompressible and Hard TaN
文献类型：期刊论文
| 作者 | Zhao EJ ; Hong B ; Meng J ; Wu ZJ |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2009 |
| 卷号 | 30期号:14页码:2358-2363 |
| 关键词 | INITIO MOLECULAR-DYNAMICS TRANSITION-METAL NITRIDES TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD TANTALUM-NITRIDE ELECTRONIC-STRUCTURE SUPERHARD MATERIALS HIGH-PRESSURE BASIS-SET TA3N5 |
| ISSN号 | 0192-8651 |
| 通讯作者 | wu zj |
| 中文摘要 | the structural, electronic, and mechanical properties of tan were investigated by use of the density functional theory (dft). eight structures were considered, i.e.. hexagonal wc tan, nias, wurtzite, and cosn structures. cubic nacl. zinc-blende and cscl structures. the results indicate that tan in tan-type structure is the most stable at ambient conditions among the considered structures. above 5 gpa, tan in wc-type structure becomes energetically the most stable phase. they are also stable both thermodynamically and mechanically. tan in wc-type has the largest shear modulus 243 gpa and large bulk modulus 337 gpa among the considered structures. the volume compressibility is slightly larger than diamond, but smaller than c-bn at pressures from 0 to 100 gpa. the compressibility along the c axis is smaller than the linear compressibility of both diamond and c-bn. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000269939600020 |
| 公开日期 | 2010-05-04 |
| 源URL | [http://202.98.16.49/handle/322003/11743]  |
| 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 EJ,Hong B,Meng J,et al. First Principles Investigation on the Ultra-Incompressible and Hard TaN[J]. journal of computational chemistry,2009,30(14):2358-2363. |
| APA | Zhao EJ,Hong B,Meng J,&Wu ZJ.(2009).First Principles Investigation on the Ultra-Incompressible and Hard TaN.journal of computational chemistry,30(14),2358-2363. |
| MLA | Zhao EJ,et al."First Principles Investigation on the Ultra-Incompressible and Hard TaN".journal of computational chemistry 30.14(2009):2358-2363. |
入库方式： OAI收割
来源：长春应用化学研究所
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