Model Study of Partial Structural Decomposition of Thaumasite

Abstract:

The DFT method was used for modeling a partial decomposition of the structure of the thaumasite mineral. The four models with a consecutive decreasing of water content were prepared (T12 – 100 %, T9 – 75 %, T6 – 50 %, T3 – 25 %) and corresponding decomposition enthalpies were calculated. The results showed a good agreement with available experimental data for the decomposition reaction of the thaumasite structure.

• Periodical: Applied Mechanics and Materials (Volume 749)
• Pages: 8-12
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.749.8
• Online since: April 2015
• Authors: Eva Scholtzová*, Daniel Tunega
• Keywords: Decomposition, DFT, Enthalpy, Modeling, Thaumasite

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