Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles
文献类型：期刊论文
| 作者 | Zhao EJ ; Wang JP ; Meng J ; Wu ZJ |
| 刊名 | computational materials science
 |
| 出版日期 | 2010 |
| 卷号 | 47期号:4页码:1064-1071 |
| 关键词 | NACL-TYPE STRUCTURE 1ST PRINCIPLES COHESIVE PROPERTIES PHASE-TRANSFORMATION MOLYBDENUM NITRIDES MAGNETIC-PROPERTIES SUPERHARD MATERIALS ELASTIC-CONSTANTS SINGLE-CRYSTAL CARBIDES |
| ISSN号 | 0927-0256 |
| 通讯作者 | wu zj |
| 中文摘要 | the structural, electronic and mechanical properties of 4d transition metal mononitrides from yn to cdn are studied by first-principles calculations considering three structures for each nitride, i.e., rocksalt, nias-type and wc-type structures. the results indicate that the bulk modulus increases initially, reaches the maximum at mon, and then decreases. the formation enthalpy tends to increase from yn to agn. among the considered structures, rocksalt structure is the most stable for yn, zrn, agn and cdn, nias-type for the nitrides from mon to pdn, and wc-type for nbn. the most stable structures for each nitride are mechanically stable, except for pdn. from yn to mon, the formation enthalpy is negative for the considered structures, indicating that they can be synthesized easily. the density of states shows that only yn is a semiconductor. mon in nias-type structure has the largest bulk modulus 351 gpa and shear modulus 239 gpa among the considered structures. (c) 2009 elsevier b.v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000274829800026 |
| 公开日期 | 2012-06-07 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43890]  |
| 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,Wang JP,Meng J,et al. Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles[J]. computational materials science,2010,47(4):1064-1071. |
| APA | Zhao EJ,Wang JP,Meng J,&Wu ZJ.(2010).Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles.computational materials science,47(4),1064-1071. |
| MLA | Zhao EJ,et al."Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles".computational materials science 47.4(2010):1064-1071. |
入库方式： OAI收割
来源：长春应用化学研究所
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