The Thermal Conductivity of Magnesite, Dolomite and Calcite as Determined by Molecular Dynamics Simulation

Abstract

In this study, the phonon-based thermal conductivity of magnesite (MgCO3) and dolomite (CaMg(CO3)2) is calculated and compared with an earlier recent calculation on calcite (CaCO3). Equilibrium molecular dynamics simulation by way of the elegant Green-Kubo formalism is used for calculating the thermal conductivity. The thermal conductivity is investigated over a wide temperature range (from 200 K to 800 K) for all of the above mentioned materials. The most reliable potential parameters are used for characterising the interatomic interactions. In all of the models, two independent mechanisms are considered. The first is temperature independent, which is relevant to the acoustic short-range and optical phonons, and the other is temperature dependent, which is linked to the acoustic long-range phonons. In the study, the heat current autocorrelation function (HCACF) is calculated over the averages of the NPT, NVT and NVE ensembles in the x- and z- directions. In addition, it is shown that the optical, acoustic short- and long-range phonon modes are the main contributors to the decomposition model of the thermal conductivity. In a further investigation, the effects of the computational cell sizes on the thermal conductivity are investigated with five different simulation blocks containing 30, 240, 810, 1920 and 6480 atoms. Finally, this research provides a comparison of the thermal conductivity from this study and experimental studies: they are in good agreement.