A Study on Phonon-Mediated Thermal Transport and Lattice Thermal Conductivity Prediction Using First-Principles Calculations

Abstract:

The systematic theoretical approaches and atomistic simulation programs to predict thermal properties of crystalline nanostructured materials within first-principles framework are studied here. Recent progress in computational power has enabled an accurate and reliable way to investigate nanoscale thermal transport in crystalline materials using first-principles based calculations. Extracting a large set of anharmonic force constants with low computational effort remains a big challenge in lattice dynamics and condensed-matter physics. This paper focuses on recent progress in first-principles phonon calculations for semiconductor materials and summarizes advantages and limitations of each approach and simulation programs by comparing accuracy of numerical solutions, computational load and calculating feasibility to a wide range of crystalline materials. This work also reviews and presents the coupling model of first-principles molecular dynamic (FPMD) approach that can extract anharmonic force constants directly and solution of linearized Boltzmann transport equation to predict phonon-mediated lattice thermal conductivity of crystalline materials.

• Periodical: Key Engineering Materials (Volume 847)
• Pages: 120-126
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.847.120
• Online since: June 2020
• Authors: Aung Phone Maung*, Chung Hao Hsu
• Keywords: Boltzmann Transport Equation, First-Principles Calculation, Thermal Conductivity

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