Experimental and theoretical investigations on high-pressure phase   transition of Sr2Fe2O5

doi:10.1007/s00269-013-0604-6

CORC > 北京大学 > 地球与空间科学学院

	Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5
	Zhu, Feng ; Wu, Ye ; Lai, Xiaojing ; Qin, Shan ; Yang, Ke ; Liu, Jing ; Wu, Xiang
刊名	physics and chemistry of minerals
	2014
关键词	Sr2Fe2O5 Pressure-induced phase transition X-ray diffraction Density functional theory Electronic properties AUGMENTED-WAVE METHOD NEUTRON-DIFFRACTION MAGNETIC-PROPERTIES BROWNMILLERITE TEMPERATURE CRYSTAL SYSTEM SRFEOX STATE N=2
DOI	10.1007/s00269-013-0604-6
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.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000337035400008&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Materials Science, Multidisciplinary; Mineralogy; SCI(E); EI; 1; ARTICLE; sqin@pku.edu.cn; xiang.wu@pku.edu.cn; 6,SI; 449-459; 41
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/155473]
专题	地球与空间科学学院
推荐引用方式 GB/T 7714	Zhu, Feng,Wu, Ye,Lai, Xiaojing,et al. Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5[J]. physics and chemistry of minerals,2014.
APA	Zhu, Feng.,Wu, Ye.,Lai, Xiaojing.,Qin, Shan.,Yang, Ke.,...&Wu, Xiang.(2014).Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5.physics and chemistry of minerals.
MLA	Zhu, Feng,et al."Experimental and theoretical investigations on high-pressure phase transition of Sr2Fe2O5".physics and chemistry of minerals (2014).