The algorithm allowed for the determination of (i) the equation of state, (ii) the thermal expansion as a function of pressure and temperature, and (iii) the evaluation of some thermodynamic properties (entropy and specific heat), together with their temperature dependences. The obtained results were compared with experimental data.
The present work confirms previously experimentally determined parameters of the equation of state and thermodynamic properties of calcite. At room-temperature conditions, the calculated bulk modulus was 75.6 GPa which is to be compared with the corresponding experimental value of 76.9 GPa. The estimated thermal expansion at room temperature is , which is in excellent agreement with the experimental datum (). The calculated entropy () and the constant pressure specific heat () were respectively 91.4 and 81.8聽J聽mol鈭?聽K鈭?, which are also in close agreement with the experimental data [91.7 and 83.5聽J聽mol鈭?聽K鈭?, for and respectively].