Experimental and theoretical investigation on the compression mechanism of FeF3 up to 62.0 GPa
Zhu, F; Lai, XJ; Wu, X; Li, YC; Qin, S;李延春
刊名ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
2014
卷号70期号:5页码:801-808
学科分类Crystallography
DOI10.1107/S2052520614014322
英文摘要VF3-type FeF3 is generally considered as a perovskite with a completely vacant A site. The high-pressure structural evolution of FeF3 has been studied by both X-ray diffraction and theoretical simulation up to 62.0 GPa. Experimental and theoretical results demonstrate that VF3-type FeF3 is stable up to 50 GPa. The structural evolution presents three features at different pressure ranges. At P < 10 GPa, the volume reduction is dominated by the FeF6 octahedral rotation, and a small octahedral strain develops upon compression, which represents an elongation of FeF6 octahedra along the c axis. Between 10 and 25 GPa, the volume reduction is mainly attributed to the Fe-F bond length decreasing, and the octahedral strain gradually disappears. Between 25 and 50 GPa, an octahedral elongation along the a axis quickly develops, resulting in a substantial structural distortion. Structural instability is predicted at P > 51 GPa on the basis of a soft mode occurring in phonon calculations. The pressure-volume relationship is described by a third-order BirchMurnaghan equation-of-state with B-0 = 14 (1) GPa, B-0 0 = 17 (1) by experiment and B-0 = 10.45 (1) GPa, B-10' = 12.13 (1) by calculation.
收录类别SCI
WOS记录号WOS:000342908300004
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224789
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
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Zhu, F,Lai, XJ,Wu, X,et al. Experimental and theoretical investigation on the compression mechanism of FeF3 up to 62.0 GPa[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS,2014,70(5):801-808.
APA Zhu, F,Lai, XJ,Wu, X,Li, YC,&Qin, S;李延春.(2014).Experimental and theoretical investigation on the compression mechanism of FeF3 up to 62.0 GPa.ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS,70(5),801-808.
MLA Zhu, F,et al."Experimental and theoretical investigation on the compression mechanism of FeF3 up to 62.0 GPa".ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS 70.5(2014):801-808.
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