Estimation of thermodynamic properties of oxide compounds from polyhedron method |
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| Affiliation: | 1. Department of Mining and Materials Engineering, McGill University, 3610 University Street, Montreal, QC, Canada H3A 0C5;2. College of Materials Science and Engineering, Chongqing University, 174 Shapingba Street, Chongqing 400044, PR China;1. Nizhny Novgorod State University, 23 Gagarin avenue, Nizhny Novgorod 603950, Russia;2. Nizhny Novgorod State University of Architecture and Civil Engineering, 65 Il׳insky street, Nizhny Novgorod 603950, Russia;3. Nizhny Novgorod Academy of the Ministry of Internal Affairs of Russia, 3 Ankudinovskoe Shosse, Nizhny Novgorod 603950, Russia;1. State Key Lab of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China;2. School of Metallurgical Engineering, Hunan University of Technology, Zhuzhou, Hunan 412008, PR China;1. Key Laboratory for Ecological Metallurgy of Multimetallic Ores (Ministry of Education), Shenyang, 110819, China;2. School of Metallurgy, Northeastern University, Shenyang, 110819, China |
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| Abstract: | This paper describes a method to calculate the thermodynamic properties like enthalpy, entropy and molar volume of oxide mineral phases from their constituent polyhedra. Based on thermodynamic properties of 48 silicate and 19 titanate compounds collected from the critically evaluated and optimized FactSage database, thermodynamic properties of 18 polyhedra were optimized by weighted multiple linear regression analysis. The optimized properties of constituent polyhedra accurately reproduced the entropy, enthalpy and molar volume of all compounds, and were used for the prediction of thermodynamic properties of ternary oxide compounds in titanate systems. |
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| Keywords: | Polyhedron method Thermodynamic properties Oxide compounds |
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