2016 IMECE Tutorials on Phonon Transport Modeling

By Alan McGaughey1, Xiulin Ruan2

1. Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 2. Mechanical Engineering, Purdue University, West Lafayette, IN

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Abstract

Advances in theoretical methodologies and computational power in the last fifteen years have enabled the prediction of phonon properties with high resolution and fidelity. Notably, the use of molecular dynamics simulations, lattice dynamics calculations, density functional theory calculations, and the Boltzmann transport equation have led to thermal conductivity predictions in agreement with experimental measurements for a wide range of materials and a deeper understanding of the underlying transport physics. In this six-part tutorial, we will describe the formulation of phonon transport modeling. A review of the underlying theory, molecular dynamics simulations, and harmonic lattice dynamics calculations will be given first. Then, the Green-Kubo method, the non-equilibrium direct heat method, and several spectral methods, which are all based in molecular dynamics simulations, will be presented. After that, a first principles-based approach that uses lattice dynamics (harmonic and anharmonic) and density functional theory calculations will be described. Scattering of phonons by defects, boundaries, and electrons will then be discussed. The tutorial will include the underlying theory, implementation logistics, and examples from the literature.

Bio

Alan McGaughey is a Professor of Mechanical Engineering at Carnegie Mellon University.
Xiulin Ruan is an Associate Professor of Mechanical Engineering at Purdue University.

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Cite this work

Researchers should cite this work as follows:

  • Alan McGaughey; Xiulin Ruan (2017), "2016 IMECE Tutorials on Phonon Transport Modeling," http://nanohub.org/resources/25465.

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Time

Location

Phoenix Convention Center, Phoenix, AZ

Tags

Lecture Number/Topic Online Lecture Video Lecture Notes Supplemental Material Suggested Exercises
Fundamentals of Phonon Transport Modeling L1: Introduction Notes (pdf)

Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.



Fundamentals of Phonon Transport Modeling L2: MD Simulation, Green Kubo, Direct Method Notes (pdf)

Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.



Fundamentals of Phonon Transport Modeling L3: Harmonic Lattice Dynamics, Spectral Methods Notes (pdf)

Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.



Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles Notes (pdf)

Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.



Fundamentals of Phonon Transport Modeling L5: Phonon-Boundary and Phonon-Defect Scattering Notes (pdf)

Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.



Fundamentals of Phonon Transport Modeling L6: Phonon-Electron Coupling and Non-equilibrium Notes (pdf)

Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.