| Compression behavior of Sm）2Ti2O7-pyrochlore up to 50 GPa：single-crystal X-ray diffraction and density functional theory calculations |
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| 引用本文： | Bjrn Winkler,Alexandra Friedrich,Wolfgang Morgenroth,Eiken Hausshl,Victor Milman,Chris R. Stanek,Kenneth J. Mc Clellan.Compression behavior of Sm）2Ti2O7-pyrochlore up to 50 GPa：single-crystal X-ray diffraction and density functional theory calculations[J].中国科学通报(英文版),2014(36):5278-5282. |
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| 作者姓名： | Bjrn Winkler Alexandra Friedrich Wolfgang Morgenroth Eiken Hausshl Victor Milman Chris R. Stanek Kenneth J. Mc Clellan |
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| 作者单位： | Geowissenschaften, Goethe-Universitt, Altenh ferallee 1,60438 Frankfurt am Main, Germany;Dassault Syste`mes BIOVIA, 334 Science Park,Cambridge CB4 0WN, UK;Los Alamos National Laboratory, Los Alamos, NM 87545, USA |
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| 基金项目： | supported by the DFG,Germany,within SPP1236(FR-2491/2-1);the BMBF,Germany(05KS7RF1,05K10RFA);DESY,Germany |
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| 摘 要： | Single-crystal X-ray diffraction at pressures up to 50 GPa has been employed to study the compression behavior of Sm2Ti2O7-pyrochlore. In contrast to earlier reports, we observed no pressure-induced amorphization or pressure-induced anion disorder up to 50 GPa. The experimental study has been complemented by density functional theory-based calculations. A combination of the theoretical and experimental data yields a bulk modulus of 185 GPa, significantly higher than a value which had been reported earlier. In comparison to earlier work, the current study provides more reliable data due to the use of neon as a pressure medium, which provides a more hydrostatic pressure than the aluminum, which had been employed as a pressure medium in the earlier studies. An analysis of the compressibility of Al2B2O7 pyrochlores shows an approximately linear dependence of the bulk modulus on the unit cell volume.
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| 关 键 词： | 密度泛函理论 压缩行为 单晶X射线衍射 烧绿石 计算 单晶X-射线衍射 压力诱导 体积弹性模量 |
Compression behavior of Sm)2Ti_2O_7-pyrochlore up to 50 GPa:single-crystal X-ray diffraction and density functional theory calculations |
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| Affiliation: | Geowissenschaften; |
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| Abstract: | Single-crystal X-ray diffraction at pressures up to 50 GPa has been employed to study the compression behavior of Sm2Ti2O7-pyrochlore. In contrast to earlier reports, we observed no pressure-induced amorphization or pressure-induced anion disorder up to 50 GPa. The experimental study has been complemented by density functional theory-based calculations. A combination of the theoretical and experimental data yields a bulk modulus of 185 GPa, significantly higher than a value which had been reported earlier. In comparison to earlier work, the current study provides more reliable data due to the use of neon as a pressure medium, which provides a more hydrostatic pressure than the aluminum, which had been employed as a pressure medium in the earlier studies. An analysis of the compressibility of Al2B2O7 pyrochlores shows an approximately linear dependence of the bulk modulus on the unit cell volume. |
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| Keywords: | Pyrochlore High pressure Single crystal X-ray diffraction Density functional theory |
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