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Phase transformation in Sm2O3 at high pressure: In situ synchrotron X-ray diffraction study and ab initio DFT calculation
Authors:Qixun Guo  Yusheng Zhao  Chao Jiang  Wendy L. Mao  Zhongwu Wang
Affiliation:1. LANSCE, Los Alamos National Laboratory, Los Alamos, NM 87545, United States;2. MST, Los Alamos National Laboratory, Los Alamos, NM 87545, United States;3. GES, Stanford University, Stanford, CA 94305, United States;4. SLAC, Stanford University, Stanford, CA 94305, United States;5. CHESS, Wilson Laboratory, Cornell University, Ithaca, NY 14853, United States;1. Ural Federal University named after the first President of Russia B.N. Yeltsin, Ekaterinburg 620002, Russia;2. Institute of Electrophysics UrB RAS, Ekaterinburg 620016, Russia;3. ISTEC-CNR, Institute of Science and Technology for Ceramics, Faenza 48018, Italy;1. Instituto de Ciencia de Materiales de Aragón and Departamento de Física de la Materia Condensada, Consejo Superior de Investigaciones Científicas y Universidad de Zaragoza, 50009 Zaragoza, Spain;2. CELLS-ALBA Synchrotron Light Facility, Ctra. BP1413 km 3.3, 08290 Cerdanyola del Vallès, Barcelona, Spain;3. European Synchrotron Radiation Facility, F-38043 Grenoble Cedex 9, France;1. Departamento de Física Aplicada – ICMUV – MALTA Consolider Team, Universitat de València, c/Dr. Moliner 50, 46100 Burjassot, Valencia, Spain;2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085, India;1. School of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China;2. Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, China;3. Engineering Research Center of Powder Metallurgy of Anhui Province, Hefei 230009, China;1. Department of Chemical Engineering, University of Florida, Gainesville, FL, 32611, USA;2. Institute of Applied and Physical Chemistry & Center for Environmental Research and Sustainable Technology, University of Bremen, Leobener Str., D-28359, Germany
Abstract:Sm2O3 was compressed at room temperature up to 44.0 GPa and then decompressed back to ambient pressure. In situ X-ray diffraction was used to monitor the structural changes in the sample. A cubic to hexagonal phase transformation was observed in Sm2O3 for the first time. After decompression back to ambient pressure, the hexagonal phase was not quenchable and transformed to a monoclinic phase. Ab initio Density- Functional-Theory (DFT) calculations were performed to obtain theoretical data for comparison with the experimental results and elucidation of the transformation mechanism. A possible phase transformation mechanism that is consistent with the experimental results and theoretical calculations is proposed.
Keywords:
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