Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5
文献类型：期刊论文
| 作者 | Zhu, F ; Wu, Y ; Lai, XJ ; Qin, S ; Yang, K ; Liu, J ; Wu, X |
| 刊名 | PHYSICS AND CHEMISTRY OF MINERALS
 |
| 出版日期 | 2014 |
| 卷号 | 41期号:6页码:449—459 |
| 关键词 | AUGMENTED-WAVE METHOD NEUTRON-DIFFRACTION MAGNETIC-PROPERTIES BROWNMILLERITE TEMPERATURE CRYSTAL SYSTEM SRFEOX STATE N=2 |
| ISSN号 | 0342-1791 |
| 通讯作者 | sqin@pku.edu.cn ; xiang.wu@pku.edu.cn |
| 英文摘要 | Sr2Fe2O5 is a typical oxygen-deficient perovskite and adopts brownmillerite phase (Ibm2, Z = 4) at ambient conditions. Its high-pressure structural behavior has been investigated by both synchrotron radiation X-ray diffraction with diamond anvil cell technique and first principles calculations. Experimental results clearly show that the brownmillerite Sr2Fe2O5 transforms into a tetragonal perovskite-type phase at 12.0 GPa and room temperature, and then into a Sr2Mn2O5-type phase (Pbam, Z = 2) at 23.3 GPa after high-temperature annealing. The Sr2Mn2O5-type phase is stable up to at least 60 GPa and it further undergoes a reversible transition to a lower symmetry phase at 79.1 GPa and similar to 2,000 K. The results from theoretical calculation not only confirm that the tetragonal phase of Sr2Fe2O5 is isostructural with the high-temperature structure of Ba2In2O5 (I4/mcm, Z = 4), but also predict a series of phase transitions from brownmillerite phase to Ba2In2O5-type phase at 6.9 GPa, and then to Sr2Mn2O5-type phase at 19.7 GPa, which coincides with present experiment results. Isothermal pressure-volume relationship of the Sr2Mn2O5-type phase can be well described by the Birch-Murnaghan Equation of State with V-0 = 111.6(10) angstrom(3), B (0) = 122(9) GPa, B'(0) = 4(fixed) experimentally and V (0) = 115.8(3) angstrom(3), B-0 = 92(4) GPa, B (0) (') = 4(fixed) theoretically. The transition mechanism from brownmillerite to Ba2In2O5-type phase is the displacement of four-coordinated Fe3+ ions to higher coordinated positions upon compression. In addition, a semiconductor-to-metal crossover is predicted from brownmillerite to Ba2In2O5-type or Sr2Mn2O5-type phase. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000337035400008 |
| 公开日期 | 2015-03-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/14132]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Zhu, F,Wu, Y,Lai, XJ,et al. Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5[J]. PHYSICS AND CHEMISTRY OF MINERALS,2014,41(6):449—459. |
| APA | Zhu, F.,Wu, Y.,Lai, XJ.,Qin, S.,Yang, K.,...&Wu, X.(2014).Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5.PHYSICS AND CHEMISTRY OF MINERALS,41(6),449—459. |
| MLA | Zhu, F,et al."Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5".PHYSICS AND CHEMISTRY OF MINERALS 41.6(2014):449—459. |
入库方式： OAI收割
来源：上海应用物理研究所
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