Molecular dynamics (MD) simulations play an important role in understanding and
engineering heat transport properties of complex materials. An essential requirement for …

Abstract Machine-learned potentials (MLPs) have been extensively used to obtain the lattice
thermal conductivity (κ) via atomistic simulations. However, the impact of force errors in …

Disordered forms of carbon are an important class of materials for applications such as
thermal management. However, a comprehensive theoretical understanding of the structural …

First-principles molecular dynamics simulations of heat transport in systems with large-scale
structural features are challenging due to their high computational cost. Here, using …

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from
relatively short equilibrium molecular dynamics simulations, based on the Green–Kubo …

Semiconducting alloys, in particular SiGe, have been employed for several decades as high-
temperature thermoelectric materials. Devising strategies to reduce their thermal …

The vast amount of computational studies on electrical conduction in solid-state electrolytes
is not mirrored by comparable efforts addressing thermal conduction, which has been …

Modeling inorganic glasses requires an accurate representation of interatomic interactions,
large system sizes to allow for intermediate-range structural order, and slow quenching rates …

Thermal conductivity is a fundamental property for describing the non-equilibrium
phenomenon of thermal transport. In solid insulators, whether disordered or crystalline, heat …