First-principles studies of pressure-induced phase transformations
نویسندگان
چکیده
منابع مشابه
Pressure-induced phase transformations in LiAlH4.
The pressure-induced phase transformations in pure LiAlH4 have been studied using in situ Raman spectroscopy up to 7 GPa. The analyses of Raman spectra reveal a phase transition at approximately 3 GPa from the ambient pressure monoclinic alpha-LiAlH4 phase (P2(1)/c) to a high pressure phase (beta-LiAlH4, reported recently to be monoclinic with space group I4(1)/b) having a distorted [AlH4]- tet...
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Xiang-Feng Zhou ( ),1,2 Artem R. Oganov,3,4 Xiao Dong ( ),1 Lixin Zhang ( ),1 Yongjun Tian( ),5 and Hui-Tian Wang ( )1,2,* 1School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China 2National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China 3Department of Geosciences, Department of Physics and Astronomy, ...
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Two morphologies of nanostructured tin dioxide (SnO2) (i.e., nanobelts and nanowires) were compressed in diamond anvil cells up to 38 GPa followed by decompression. In situ Raman spectroscopy and synchrotron X-ray diffraction were employed to monitor the structural transformations. It was found that nanostructured SnO2 behaved drastically differently than bulk material in terms of transformatio...
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An investigation into the phase stabilities of CaTiO3 under high pressure was conducted using first-principles calculations based on density functional theory. We have identified three candidate structures of CaTiO3, Pbnm, Pm3m and Cmcm, respectively. Our results demonstrate that a phase transition from orthorhombic (Pbnm) to cubic (Pm3m) is impossible for CaTiO3 under high pressure at ambient ...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 1993
ISSN: 0108-7673
DOI: 10.1107/s0108767378092107