Advances in thermal conductivity for energy applications: a review
Thermal conductivity is a crucial material property for a diverse range of energy
technologies, ranging from thermal management of high power electronics to thermal …
technologies, ranging from thermal management of high power electronics to thermal …
Wigner formulation of thermal transport in solids
Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Abstract Machine-learned interatomic potentials enable realistic finite temperature
calculations of complex materials properties with first-principles accuracy. It is not yet clear …
calculations of complex materials properties with first-principles accuracy. It is not yet clear …
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
We introduce a novel approach to model heat transport in solids, based on the Green-Kubo
theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and …
theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and …
Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions,
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
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 …
paved the way for predictive thermal materials discovery and a variety of new physical …
Heat transport in liquid water from first-principles and deep neural network simulations
We compute the thermal conductivity of water within linear response theory from equilibrium
molecular dynamics simulations, by adopting two different approaches. In one, the potential …
molecular dynamics simulations, by adopting two different approaches. In one, the potential …
Nonreciprocal forces enable cold-to-hot heat transfer between nanoparticles
We study the heat transfer between two nanoparticles held at different temperatures that
interact through nonreciprocal forces, by combining molecular dynamics simulations with …
interact through nonreciprocal forces, by combining molecular dynamics simulations with …
Untangling high-temperature thermal expansion and lattice thermal conductivity behavior of vanadium using machine-learned molecular dynamics
Vanadium metal is extensively used in modern technology, especially in the alloy and steel
industry; it exhibits anomalous thermal expansion behavior across the entire temperature …
industry; it exhibits anomalous thermal expansion behavior across the entire temperature …
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Despite governing heat management in any realistic device, the microscopic mechanisms of
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …