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

This work systematically investigates the lattice dynamics and phonon thermal transport
behavior of the typical negative thermal expansion (NTE) material, cubic ScF 3. By …

Despite decades-long studies of how isotope-disorder scattering affects heat conduction, the
effect of isotope-induced frequency shift on phonon-phonon interactions and lattice thermal …

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 …

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 …

Thermal management at silicon-diamond interface is critical for advancing high-performance
electronic and optoelectronic devices. In this study, we calculate the interfacial thermal …

Cubic boron nitride (c-BN) is a promising ultra-wide bandgap semiconductor for high-power
electronic devices. Its thermal conductivity can be substantially modified by controlling the …

As a representative of wide-bandgap semiconductors, wurtzite gallium nitride (GaN) has
been widely utilized in high-power devices due to high breakdown voltage and low specific …

Gallium oxide (Ga $ _2 $ O $ _3 $) has attracted significant interest for its unique potential
especially in power electronics. However, its low and anisotropic thermal conductivity poses …

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