Phase stability and mechanical properties of tungsten borides from first principles calculations
文献类型：期刊论文
| 作者 | Zhao EJ ; Meng JA ; Ma YM ; Wu ZJ |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2010 |
| 卷号 | 12期号:40页码:13158-13165 |
| 关键词 | INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD SINGLE-CRYSTAL METAL BORIDES BASIS-SET SYSTEM SUPERHARD TI INTERMETALLICS |
| ISSN号 | 1463-9076 |
| 通讯作者 | ma ym |
| 中文摘要 | the phase stability and mechanical properties of tungsten borides w2b, wb, wb2, w2b5 and wb4 were extensively studied by first-principles calculations within density functional theory. the thermodynamic and mechanical stabilities were examined. our calculations on the enthalpy-pressure relationship and convex hulls have demonstrated that at zero pressure, the experimentally observed w2b-w2b (w2b-w2b represents w2b in w2b structure type, the same hereinafter) and wb-wb, and assumed wb2-reb2 phases are stable against decomposition into other components. the estimated hardness of wb2-reb2 is 39.4 gpa, suggesting that it is a potentially hard compound. at 60 gpa, the most stable phases are wb-wb and wb2-wb2. wb-wb, wb2-alb2 and wb4 are the ground state phases at 100 gpa. the phase transition mechanism for wb2 was discussed. the synthesis of wb2-alb2 could be conducted at high pressures. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000282642800037 |
| 公开日期 | 2012-04-25 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43347]  |
| 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,Meng JA,Ma YM,et al. Phase stability and mechanical properties of tungsten borides from first principles calculations[J]. physical chemistry chemical physics,2010,12(40):13158-13165. |
| APA | Zhao EJ,Meng JA,Ma YM,&Wu ZJ.(2010).Phase stability and mechanical properties of tungsten borides from first principles calculations.physical chemistry chemical physics,12(40),13158-13165. |
| MLA | Zhao EJ,et al."Phase stability and mechanical properties of tungsten borides from first principles calculations".physical chemistry chemical physics 12.40(2010):13158-13165. |
入库方式： OAI收割
来源：长春应用化学研究所
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