[HTML][HTML] Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials
Molecular dynamics (MD) simulations play an important role in understanding and
engineering heat transport properties of complex materials. An essential requirement for …
engineering heat transport properties of complex materials. An essential requirement for …
Effects of thermal expansion and four-phonon interactions on the lattice thermal conductivity of the negative thermal expansion material
This work systematically investigates the lattice dynamics and phonon thermal transport
behavior of the typical negative thermal expansion (NTE) material, cubic ScF 3. By …
behavior of the typical negative thermal expansion (NTE) material, cubic ScF 3. By …
Isotope effect on four-phonon interaction and lattice thermal transport: An atomistic study of lithium hydride
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 …
effect of isotope-induced frequency shift on phonon-phonon interactions and lattice thermal …
Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
A Rajabpour, B Mortazavi, P Mirchi, JE Hajj… - arXiv preprint arXiv …, 2024 - arxiv.org
Thermal management at silicon-diamond interface is critical for advancing high-performance
electronic and optoelectronic devices. In this study, we calculate the interfacial thermal …
electronic and optoelectronic devices. In this study, we calculate the interfacial thermal …
Insight into the effect of force error on the thermal conductivity from machine-learned potentials
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 various …
conductivity (κ) via atomistic simulations. However, the impact of force errors in various …
Prediction of phonon properties of cubic boron nitride with vacancy defects and isotopic disorders by using a neural network potential
J Zhang, J Zhang, G Bao, Z Li, X Li, TH Liu… - Applied Physics …, 2024 - pubs.aip.org
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 …
electronic devices. Its thermal conductivity can be substantially modified by controlling the …
[HTML][HTML] Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy enabled by neuroevolution potential on desktop …
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 …
structural features are challenging due to their high computational cost. Here, using …