Relation between defects and crystalline thermal conduction
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Modeling of the heat transfer in ideal crystal lattice with defects is performed for measuring the heat conductivity coefficient. A non-steady process in closed system is studied. The method is based on comparison of the results of molecular dynamics simulation and solution of the heat equation. Two-dimensional and three-dimensional structures with dense packing of particles are considered. Defects are modeled by removing or changing the mass of randomly selected lattice atoms. Based on the results of molecular-dynamics modeling, an empirical dependence of the thermal diffusivity on the density of defects is elaborated. It also turns out in a good agreement with experimental data.
KeywordsHeat transfer Thermal conduction Crystal lattice Defects
The work was performed in IPME RAS, supported by the Russian Science Foundation (Grant 19-41-04106). The authors thank a lot the referees for the valuable comments.
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