![]() Debye, “ Zur Theorie der Spezifischen Wärmen,” Ann. More than a century ago, Debye described a theory of the specific heat of crystalline solids via quantized normal modes of the collective atomic vibrations, marking the birth of the concept of the phonon. Here, we will discuss recent advances and challenges, as well as likely future efforts, related to the description of lattice dynamical properties and thermal transport with emphasis on recent materials and trends in thermoelectrics research. ![]() Theory and numerical tools have been developed to understand and predict the various properties that determine thermoelectric efficiency. Computational materials science now plays a pivotal role in the discovery of smart, multifunctional thermal materials. Despite the extensive investigations of new, as well as traditional materials, there is still a need to explore new classes of materials, with unique physical properties that may result in superior thermoelectric performance. Over the past several years, many new materials have been investigated for their use as thermoelectric materials. Thermoelectric devices are utilized in a wide variety of applications related to solid-state power generation and refrigeration, from local cooling of electronics to power generation for deep-space probes. 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. 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. 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. 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. 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. 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.
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