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Thermodynamic prope...
Thermodynamic properties for metal oxides from first-principles
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- Brorsson, Joakim, 1988 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Stanicic, Ivana, 1994 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Gastaldi, Jonatan, 1988 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Mattisson, Tobias, 1970 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Hellman, Anders, 1974 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2024
- 2024
- English.
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In: Computational Materials Science. - 0927-0256. ; 233
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https://doi.org/10.1...
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Abstract
Subject headings
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- In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic phonon calculations with tabulated thermochemical data to predict the heat capacity, formation energy, and entropy of important metal oxides. Alloy cluster expansions are, moreover, employed to represent phases that display chemical ordering as well as to calculate the configurational contribution to the specific heat capacity. The methodology can, therefore, be applied to compounds with vacancies and variable site occupancies. Results are, moreover, presented for a number of systems of high practical relevance: Fe–K–Ti–O, K–Mn–O, and Ca–Mn–O. For the reference materials, the agreement with experimental measurements is exceptional in the case of ilmenite (FeTiO3) and good for CaMnO3. When the generated data is used in multi-phase thermodynamic calculations to represent materials for which experimental data is not available, the predicted phase-diagrams for the K–Mn–O and K–Ti–O systems change dramatically. The demonstrated methodology is highly useful for obtaining approximate values on key thermodynamic properties in cases where experimental data is hard to obtain, inaccurate or missing.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik -- Energiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering -- Energy Engineering (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Phase equilibria
- Oxides
- Specific heat
- Ab initio calculations
- Thermodynamic properties
Publication and Content Type
- art (subject category)
- ref (subject category)
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