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ISSN Online: 2377-424X

ISBN Print: 978-1-56700-421-2

International Heat Transfer Conference 15
August, 10-15, 2014, Kyoto, Japan

Nanoscale Thermal Transport in Thermoelectrics

Get access (open in a dialog) DOI: 10.1615/IHTC15.kn.000009
pages 173-183

Resumo

We investigate nanoscale thermal transport in thermoelectrics by developing methodology to calculate multiscale phonon transport in crystals. With the anharmonic interatomic force constants calculated from firstprinciples, accurate phonon transport calculations were realized by using the lattice dynamics or molecular dynamics methods. The calculations have successfully reproduced and predicted lattice thermal conductivity of various materials in forms of not only single crystal but also solid solutions, where molecular dynamics method is particularly useful to capture local variations of mass and force fields. With the capability to calculate phonon transport properties in mode-dependent fashion, influence of nanostructures on lattice thermal conductivity was estimated by a simple boundary scattering model or more rigorously by solving the phonon Boltzmann transport equation with Monte Carlo method. This multiscale phonon transport calculation is expected to help us understand and design bulk nanostructured thermoelectric materials.