Related papers: Heat transport in superionic materials via machine…
The lattice thermal conductivity ($\kappa_{\rm L} $) is a critical property of thermoelectrics, thermal barrier coating materials and semiconductors. While accurate empirical measurements of $\kappa_{\rm L} $ are extremely challenging, it…
Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the challenges of modeling vibrational anharmonicity below glass…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
Recent results on theoretical studies of heat conduction in low-dimensional systems are presented. These studies are on simple, yet nontrivial, models. Most of these are classical systems, but some quantum-mechanical work is also reported.…
The understanding of extreme near-field heat transport across vacuum nanogaps between polar dielectric materials remains an open question. In this work, we present a molecular dynamic simulation of heat transport across MgO-MgO nanogaps,…
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and carefully converged statistics. Machine-learning potentials can…
Thermal conductivity coefficient $\kappa$ measures the ability of a material to conduct a heat current. In particular, $\kappa$ is an important property that often dictates the usefulness of a material over a wide range of environmental…
While phonons and electrons are well-established heat carriers in solids, photons are typically associated only with radiative transfer between surfaces. Yet for over 70 years, theorists have speculated that thermal photons could also…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
Simulation of transport properties of confined, low-dimensional fluids can be performed efficiently by means of Multi-Particle Collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the…
Thermal conductivity $\kappa$ of MgO plays a fundamental role in understanding the thermal evolution and mantle convection in the interior of terrestrial planets. However, previous theoretical calculations deviate from each other and the…
We study numerically the thermal conductivity coefficient $\kappa$ as a function of system length $L$ for several different quasi one dimensional models: classical gases of hard spheres with both longitudinal and transverse degrees of…
Thermal transport coefficient $\kappa$ is an important property that often dictates broad applications of a polymeric material, while at the same time its computation remains challenging. In particular, classical simulations overestimate…
We study the thermal transport properties of several quantum spin chains and ladders. We find indications for a diverging thermal conductivity at finite temperatures for the models examined. The temperature at which the non-diverging…
Transport properties provide important information about the mobility, elastic and inelastic of scattering of excitations in solids. Heat transport is well understood for phonons and electrons, but little is known about heat transport by…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
Transport processes in the fully ionized plasma with kappa-distribution and in strong magnetic field are studied. By analyzing the current density and the heat flux in the kappa-distributed plasma, we derive the corresponding transport…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
Understanding the thermal conductivity of polymers under high-pressure conditions is essential for a range of applications, from aerospace and deep-sea engineering to common lubricants. However, the complex relationship between pressure,…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…