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International Heat Transfer Conference 15

ISSN: 2377-424X (online)
ISSN: 2377-4371 (flashdrive)

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

Takuma Shiga
Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan

Takuru Murakami
The University of Tokyo

Takuma Hori
The University of Tokyo

Keivan Esfarjani
Mechanical Engineering, Rutgers University, Piscataway, New Jersey, USA; IAMDN, Rutgers University, Piscataway, New Jersey, USA

Junichiro Shiomi
Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan; Center for Materials research by Information Integration, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan; Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency, 4-1-8, Kawaguchi, Saitama 332-0012, Japan

DOI: 10.1615/IHTC15.ppe.009156
pages 7007-7013


KEY WORDS: Photon, phonon and electron transport, Numerical simulation and super-computing, thermoelectrics, phonon transport, first-principles, anharmonic lattice dynamics, molecular dynamics

Abstract

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.

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