Structural Stability and Phase Transition in OsC and RuC
文献类型：期刊论文
| 作者 | Zhao EJ ; Wang JP ; Wu ZJ |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2010 |
| 卷号 | 31期号:16页码:2883-2888 |
| ISSN号 | 0192-8651 |
| 关键词 | INITIO MOLECULAR-DYNAMICS AUGMENTED-WAVE METHOD MECHANICAL-PROPERTIES SUPERHARD MATERIALS 1ST PRINCIPLES OSMIUM CARBIDE METAL PSEUDOPOTENTIALS SIMULATION CRYSTALS |
| 通讯作者 | wu zj |
| 中文摘要 | the structural stability and phase transition of osmium and ruthenium carbides (osc and ruc) were investigated by first principles. nine structures were considered for each carbide. zinc blende structure has the lowest energy among the considered structures at ambient conditions for both carbides. for osc at elevated pressures, the most stable phase is zinc blende structure from 0 to 10 gpa, fesi from 10 to 32 gpa. in these two structures, os atom is fourfold coordinated. from 32 to 40 gpa, tungsten carbide (wc) and nias are energetically competitive with os atom sixfold coordinated. nias becomes energetically the most stable structure above 40 gpa. for ruc, zinc blende structure is the most stable from 0 to 20 gpa. from 20 to 100gpa, wc structure is the most stable. (c) 2010 wiley periodicals, inc. j comput chem 31: 2883-2888, 2010 |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000283615800007 |
| 公开日期 | 2012-04-25 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43317]  |
| 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,Wu ZJ. Structural Stability and Phase Transition in OsC and RuC[J]. journal of computational chemistry,2010,31(16):2883-2888. |
| APA | Zhao EJ,Wang JP,&Wu ZJ.(2010).Structural Stability and Phase Transition in OsC and RuC.journal of computational chemistry,31(16),2883-2888. |
| MLA | Zhao EJ,et al."Structural Stability and Phase Transition in OsC and RuC".journal of computational chemistry 31.16(2010):2883-2888. |
入库方式： OAI收割
来源：长春应用化学研究所
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