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In this work, we aim to study the thermal properties of materials usingclassical molecular dynamics simulations and specialized numerical methods. Wefocus primarily on the thermal conductivity \kappa using non-equilibriummolecular dynamics to study the response of a crystalline solid, namelyhematite (alpha-Fe2O3), to an imposed heat flux as is the case in real lifeapplications. We present a methodology for the calculation of \kappa as well asan adapted potential for hematite. Taking into account the size of thesimulation box, we show that not only the longitudinal size (in the directionof the heat flux) but also the transverse size plays a role in thedetermination of \kappa and should be converged properly in order to havereliable results. Moreover we propose a comparison of thermal conductivitycalculations in two different crystallographic directions to highlight thespatial anisotropy and we investigate the non-linear temperature behaviortypically observed in NEMD methods.

Thermal conductivity calculation in anisotropic crystals by molecular dynamics : application to alpha-Fe2O3