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.