Phase transition and thermodynamic properties of TiO(2) from first-principles calculations
文献类型：期刊论文
| 作者 | D. X. Yu ; M. Fu ; G. F. Ji ; X. R. Chen |
| 刊名 | Chinese Physics B
 |
| 出版日期 | 2009 |
| 卷号 | 18期号:1页码:269-274 |
| 关键词 | local density approximation transition phase thermodynamic property TiO(2) titanium-dioxide high-pressure nanocrystalline tio2 room-temperature anatase tio2 rutile transformation polymorphs dynamics surface |
| ISSN号 | 1674-1056 |
| 中文摘要 | The pressure induced phase transitions of TiO(2) from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method (DFT), together with quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92 GPa, respectively. The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K, respectively. Our results are consistent with the available experimental data and other theoretical results. Moreover, the dependence of the normalized primitive cell volume V/V(0) on pressure and the dependences of thermal expansion coefficient a on temperature and pressure are also obtained successfully. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32510]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | D. X. Yu,M. Fu,G. F. Ji,et al. Phase transition and thermodynamic properties of TiO(2) from first-principles calculations[J]. Chinese Physics B,2009,18(1):269-274. |
| APA | D. X. Yu,M. Fu,G. F. Ji,&X. R. Chen.(2009).Phase transition and thermodynamic properties of TiO(2) from first-principles calculations.Chinese Physics B,18(1),269-274. |
| MLA | D. X. Yu,et al."Phase transition and thermodynamic properties of TiO(2) from first-principles calculations".Chinese Physics B 18.1(2009):269-274. |
入库方式： OAI收割
来源：金属研究所
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