The high-pressure melting curve of CaO |
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| Authors: | XW Sun T Song YD Chu ZJ Liu ZR Zhang QF Chen |
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| Institution: | 1. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China;2. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, PR China;3. Department of Physics, Lanzhou City University, Lanzhou 730070, PR China;4. Peili Institute of Engineering Technique, Lanzhou City University, Lanzhou 730070, PR China;1. European Commission, Joint Research Centre, Institute for Transuranium Elements (ITU), P.O. Box 2340, 76125 Karlsruhe, Germany;2. Politecnico di Milano, Department of Energy, “Enrico Fermi” Center for Nuclear Studies, via Ponzio 34/3, 20133 Milan, Italy;3. Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629 JB Delft, The Netherlands;1. Department of Physics, Rishi Galav College, Morena, 476001, M.P., India;2. Department of Physics, Govt. P.G. College, Morena, 476001, M.P., India;1. Department of Physics, N.M.S.S.V.N College, Madurai, Tamilnadu 625019, India;2. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu 603203, India;1. Centre de Recherche en Énergie, Équipe des semi-conducteurs et technologie des capteurs d''environnement (STCE), Mohammed V University, Faculty of Sciences, B.P. 1014, Rabat, Morocco;2. Laboratory of Condensed Matter and Interdisciplinary Sciences(LaMScI), B.P. 1014, Faculty of Science-Mohammed V University, Rabat, Morocco;3. Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University, Rabat, Morocco;4. LCP-A2MC, Institut de Chimie, Physique et Matériaux Université de Lorraine, Metz, France;1. LCES Laboratory of Chemistry and Electrochemistry of Solids, Department of Chemistry, Université de Montréal, P.O. 6128, Downtown Branch, Montréal, Québec H3C 3J7, Canada;2. CRCT Center for Research in Computational Thermochemistry, Department of Chemical Eng., École Polytechnique de Montréal (Campus of Université de Montréal), Box 6079, Station Downtown, Montréal, Québec H3C 3A7, Canada |
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| Abstract: | Shell-model molecular dynamics simulation has been performed to investigate the melting of the major Earth-forming mineral CaO at elevated temperatures and high pressures, based on thermal instability analysis. The interatomic potential is taken to be the sum of effective pair-wise additive Coulomb, van der Waals attraction, and repulsive interactions. It is shown that the simulated molar volume of CaO is successful in reproducing recent experimental data and our DFT-GGA calculations up to the core–mantle boundary pressure of 135 GPa. The pressure dependence of the simulated high pressure melting temperature of CaO is in good agreement with the results obtained from the Lindemann melting equation at a pressure of below 7 GPa. The extrapolated melting temperatures are in good agreement with the results obtained from Wang’s empirical model up to 60 GPa. The predicted high pressure melting curve, being very steep at lower pressures, rapidly flattens on increasing pressure. The thermodynamic properties of the rocksalt phase of CaO are summarized in the 0–135 GPa pressure range and for temperatures up to 9300 K. |
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