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• W2889830752 abstract "The heat of formation of ye'elimite Ca 4 Al 6 O 12 .SO 4 was calculated using density functional theory (DFT). The crystallographic ground state of ye'elimite is the orthorhombic Pcc2 modification in agreement with experimental information. Three different many-body interaction functionals were used for DFT calculations: the generalised gradient approximation (GGA), the Armiento/Mattsson 2005 functional (AM05) and the strongly conditioned and appropriately normed functional (Scan). The best results were obtained with the Scan functional and a heat of formation at 298 K of −35·5 kJ/mol referred to pure calcium oxide (CaO), aluminium oxide (Al 2 O 3 ) and calcium sulfate (CaSO 4 ) was found. All other reported modifications of ye'elimite (cubic, tetragonal, monoclinic) are unstable with endothermic heat of transformations ranging from +18 to +78 kJ/mol." @default.
• W2889830752 created "2018-09-27" @default.
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• W2889830752 date "2019-03-01" @default.
• W2889830752 modified "2023-09-25" @default.
• W2889830752 title "On the heat of formation of ye'elimite Ca₄Al₆O₁₂.SO₄ using density functional theory" @default.
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• W2889830752 doi "https://doi.org/10.1680/jadcr.18.00128" @default.
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