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Lattice thermal conductivity calculations in Si-Ge

We demonstrate the capabilities of MedeA®with selected examples, focusing on the lattice thermal
conductivity using forcefield methods as implemented in the software environment. The thermal conductivity is of high interest in different fields. In thermoelectrics, materials are sought with a high electrical conductivity combined with a low thermal conductivity as can be found in doped semiconductors with a high density of states near the band edges. In the present paper, we investigate the thermal conductivity of Si-Ge alloys and discuss the influence of defects, and disorder. All the computations are done using MedeA's LAMMPS and Thermal Conductivity modules, with the Reverse Non-Equilibrium Molecular Dynamics (RNEMD) approach.

Lattice thermal conductivity calculations in Si-Ge
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