Displacive phase transition, structural stability, and mechanical properties of the ultra-incompressible and hard MoN by first principles
文献类型：期刊论文
| 作者 | Zhao EJ ; Wang JP ; Wu ZJ |
| 刊名 | physica status solidi b-basic solid state physics
 |
| 出版日期 | 2010 |
| 卷号 | 247期号:5页码:1207-1213 |
| 关键词 | MOLYBDENUM NITRIDES HIGH-PRESSURE DELTA-MON ELECTRONIC-PROPERTIES METAL NITRIDES FILMS SUPERCONDUCTIVITY DIFFRACTION |
| ISSN号 | 0370-1972 |
| 通讯作者 | wu zj |
| 中文摘要 | the structural stability, electronic, and mechanical properties of mon were investigated by use of the density functional theory. nine structures were considered, i.e., hexagonal delta(1)-mon, delta(2)-mon, delta(2)'-mon, delta(3)-mon, delta(4)-mon, and wurtzite zns structures, cubic nacl, zincblende, and cscl structures. the calculated results indicated that delta(3)-mon is the ground state among the considered structures. the second-order displacive phase transition has been found from delta(3)-mon to delta(2)'-mon with increase in pressure, in agreement with the experimental observation. delta(2)'-mon has the largest calculated bulk and shear moduli among the considered structures, followed by delta(3)-mon. the estimated hardness of delta(2)'-mon and delta(3)-mon is 34 and 29 gpa, respectively. both of them are thermodynamically and mechanically stable. the compressibility along the c-axis for both compounds is smaller than that for diamond and cubic boron nitride (c-bn). the ideal strengths of delta(2)'-mon were discussed. [graphics] the stress strain relationship for delta(2)'-mon shows that the ideal tensile strength of 107.0 gpa along the < 0001 > direction is very large, which might have potential technological and industrial applications. (c) 2010 wiley-vch verlag gmbh & co. kgaa, weinheim |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000278344100028 |
| 公开日期 | 2012-06-06 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43680]  |
| 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. Displacive phase transition, structural stability, and mechanical properties of the ultra-incompressible and hard MoN by first principles[J]. physica status solidi b-basic solid state physics,2010,247(5):1207-1213. |
| APA | Zhao EJ,Wang JP,&Wu ZJ.(2010).Displacive phase transition, structural stability, and mechanical properties of the ultra-incompressible and hard MoN by first principles.physica status solidi b-basic solid state physics,247(5),1207-1213. |
| MLA | Zhao EJ,et al."Displacive phase transition, structural stability, and mechanical properties of the ultra-incompressible and hard MoN by first principles".physica status solidi b-basic solid state physics 247.5(2010):1207-1213. |
入库方式： OAI收割
来源：长春应用化学研究所
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