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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

Thermal Conductivity Calculation of Magnesium Silicide Alloys by lattice Dynamics and Molecular Dynamics Methods

Get access (open in a dialog) DOI: 10.1615/IHTC15.ppe.009156
pages 7007-7013

Sinopsis

Magnesium silicide (Mg2Si) is a promising thermoelectric material for applications in the intermediate temperature regime. In addition, Mg2Si is environmentally friendly since it consists of non-toxic and highlyabundant elements. In this study, we calculated lattice thermal conductivity of pure and alloyed Mg2Si using anharmonic lattice dynamics and molecular dynamics methods based on the force fields extracted from firstprinciples. The lattice dynamics method is useful to deterministically calculate the intrinsic phonon scattering rates using Fermi's golden rule. On the other hand, molecular dynamics method has an advantage in the spontaneous implementation of the higher order anharmonicity and local disorders. The lattice thermal conductivities obtained by the two methods agreed with each other and also with the experiments. The agreement encourages the complementary approach using both lattice dynamics and molecular dynamics methods to investigate phonon transport in anharmonic and locally-disordered materials.