Computer simulation of mineral solid solutions |
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| Institution: | 1. CLRC, Daresbury Laboratory, Keckwick Lane, Warrington, WA4 4AD, UK;2. School of Chemistry, University of Bristol, Cantock''s Close, Bristol, BS8 1TS, UK;3. EURATOM/UKAEA Fusion Association, Culham Science Centre, Oxfordshire, OX14 3DB, UK;1. Department of Earth and Environmental Sciences, University of Minnesota Twin Cities, Minneapolis, MN 55455, USA;2. School of Earth, Atmosphere and Environment, Monash University, Clayton, VIC 3800, Australia;3. Department of Earth, Ocean and Atmospheric Sciences, University of British Columbia, Vancouver, BC V6T 1Z4, Canada;1. Department of Computational Physics, Hanoi University of Science and Technology, Hanoi, Viet Nam;2. Faculty of Physics, Hanoi National University of Education, Hanoi, Viet Nam;1. Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China;2. Institute of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;3. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;1. School of Earth and Environmental Sciences, University of St Andrews, St Andrews, UK;2. Laboratoire des Sciences du Climat et de l''Environnement (LSCE/IPSL), Université Paris-Saclay, Gif‐sur‐Yvette, France;3. School of Chemistry, University of St Andrews, St Andrews, UK;4. BioArCh, Department of Chemistry, University of York, York, UK;5. Department of Physics, University of York, York, UK;1. Provincial Key Laboratory of Oil & Gas Chemical Technology, College of Chemistry & Chemical Engineering, Northeast Petroleum University, Daqing 163318, China;2. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130023, China;3. Daqing Oilfield Company Ltd., Daqing 163002, China |
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| Abstract: | We discuss how two techniques, based on (1) lattice dynamics (lattice statics) simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice dynamics calculations involve a full free-energy structural optimisation of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semi-grand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterisation. We discuss the application of the Monte Carlo technique to the study of surfaces. A range of examples, including binary oxides, spinels, carbonates and surface segregation, is used to illustrate the methods. |
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