Perspective on ab initio phonon thermal transport

Abstract

Coupling of the Peierls-Boltzmann equation with density functional theory paved the way for predictive thermal materials discovery and a variety of new physical insights into vibrational transport behaviors. Rapid theoretical and numerical developments have generated a wealth of thermal conductivity data and understanding of a wide variety of materials—1D, 2D, and bulk—for thermoelectric and thermal management applications. Nonetheless, modern ab initio descriptions of phonon thermal transport face challenges regarding the effects of defects, disorder, structural complexity, strong anharmonicity, quasiparticle couplings, and time and spatially varying perturbations. Highlighting recent research on these issues, this perspective explores opportunities to expand current ab initio phonon transport techniques beyond the paradigm of weakly perturbed crystals, to the wider variety of materials possible. Recent developments in phonon-defect interactions, complexity, disorder and anharmonicity, hydrodynamic transport, and the rising roles of molecular dynamics simulations, high throughput, and machine learning tools are included in this perspective. As more sophisticated theoretical and computational methods continue to advance thermal transport predictions, novel vibrational physics and thermally functional materials will be discovered for improved energy technologies.

Phonon anharmonicity: a pertinent review of recent progress and perspective

“…By combining phonon anharmonicity measurements and calculations, it is possible to obtain a comprehensive investigation of anharmonic lattice dynamics and kinetics, as well as the microscopic origin of the phonon anharmonic interactions. Table 2 the principle, application, and feature [34][35][36]73,141], which provides the reference for readers to choose the appropriate simulation method when dealing with the problems on hand.…”

Structural optimization of silicon thin film for thermoelectric materials

“…Numerical approaches have been used to optimize nanostructures as thermoelectric materials since thermal conductivity prediction is available before the fabrication. Harmonic and an harmonic lattice dynamics 24 – 28 can evaluate intrinsic properties of phonons such as dispersion relation and scattering rate. The thermal conductivity of arbitral nanostructures can be assessed by combining phonon properties and the Boltzmann transport equation for phonon transport, in particular, under the relaxation time approximation 29 .…”

Engineering the Thermal Conductivity of Doped SiGe by Mass Variance: A First-Principles Proof of Concept

“…Besides mass disorder, the addition of dopants deeply affects the crystalline state in many respects, including the variation of chemical bonds, the charge distribution, and a possible alteration of the electronic band structure. Different methods have been proposed recently to address such phenomena within the framework of first-principles calculations (Lindsay et al, 2019;McGaughey et al, 2019) and their effect on the thermal conductivity (Liao et al, 2015;Wang et al, 2016).…”