October 20, 2025ACS OmegaOpen Access

New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties

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HCHuaide ChengQinghai University QHQingyu HaiQinghai University XMXuehai MaChinese Academy of Sciences

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Implication

DFT calculations reveal a transition temperature of 46.58 °C for gypsum to anhydrite, suggesting thermodynamic insights are key for mineral conversion.

Key Points

The transition temperature of gypsum to anhydrite was found to be 46.58 °C based on DFT calculations.
Thermodynamic properties, including Gibbs free energy and isobaric heat capacity, were computed for both gypsum and anhydrite.
The lattice parameters of gypsum and anhydrite showed minimal error compared to experimental data, indicating high accuracy.
Comprehensive DFT analysis provides essential insights for the study of mineral transformation and geological processes.

Cite This Study

Cheng et al. (2025) studied this question.

synapsesocial.com/papers/68f5a78aab63786de5b460a2 https://doi.org/10.1021/acsomega.5c06402

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Implication

DFT calculations reveal a transition temperature of 46.58 °C for gypsum to anhydrite, suggesting thermodynamic insights are key for mineral conversion.

New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties

Discussion

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Implication

Key Points

Cite This Study

New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties

Discussion

Member takes

Implication

Key Points

Cite This Study

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