ArticleACS omega2025
New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Understanding the thermodynamic properties of minerals is crucial for elucidating the physicochemical conditions of their formation and mutual conversion, which support geological exploration and mineral resource development. The dehydration of gypsum to form anhydrite apparently occurs readily in nature. There have been a number of studies of the equilibrium temperature of the dehydration reaction, suggesting that the transition temperature of gypsum to anhydrite is mostly between 40 and 60 °C. The phase transformation temperature of gypsum to anhydrite was investigated by means of density functional theory (DFT) calculations of thermodynamic properties in this paper. The calculated lattice parameters of gypsum and anhydrite are in good agreement with the experimentally reported data. The thermodynamic properties of gypsum and anhydrite, including isobaric heat capacity, entropy, enthalpy, and Gibbs free energy functions, were then computed by performing phonon calculations as a function of temperature in the range of 0-1000 K. The results showed that (1) the computed volume exhibits minimal error, approximately 0.49% for gypsum and 0.27% for anhydrite, compared to experimental data; (2) the calculated isobaric heat capacity function of gypsum (DH) and anhydrite (AH) are
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