GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
We present our latest advancements of machine-learned potentials (MLPs) based on the
neuroevolution potential (NEP) framework introduced in Fan et al.[Phys. Rev. B 104, 104309 …
neuroevolution potential (NEP) framework introduced in Fan et al.[Phys. Rev. B 104, 104309 …
Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal
transport at various length scales in many materials. In this method, two local thermostats at …
transport at various length scales in many materials. In this method, two local thermostats at …
Outstanding thermal conductivity of single atomic layer isotope-modified boron nitride
Materials with high thermal conductivities (κ) are valuable to solve the challenge of waste
heat dissipation in highly integrated and miniaturized modern devices. Herein, we report the …
heat dissipation in highly integrated and miniaturized modern devices. Herein, we report the …
Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials
The standard equilibrium Green–Kubo and nonequilibrium molecular dynamics (MD)
methods for computing thermal transport coefficients in solids typically require relatively long …
methods for computing thermal transport coefficients in solids typically require relatively long …
Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous
Through extensive molecular dynamics simulations, we completed the thermal transport
properties study of the monolayer hexagonal boron nitride (h-BN) films from the defect state …
properties study of the monolayer hexagonal boron nitride (h-BN) films from the defect state …
Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab initio accuracy
High‐order force constant expansions can provide accurate representations of the potential
energy surface relevant to vibrational motion. They can be efficiently parametrized using …
energy surface relevant to vibrational motion. They can be efficiently parametrized using …
Thermal transport in from molecular dynamics using different empirical potentials
Thermal properties of molybdenum disulfide (MoS 2) have recently attracted attention
related to fundamentals of heat propagation in strongly anisotropic materials, and in the …
related to fundamentals of heat propagation in strongly anisotropic materials, and in the …
The optimal dimensions of hexagonal-boron nitride nanosheets as thermally conductive fillers: The thinner the better?
K Sato, Y Imai - Current Opinion in Solid State and Materials Science, 2024 - Elsevier
Layered solid particles such as hexagonal boron nitride (h-BN) are widely used as thermally
conductive fillers in polymer composites. Exfoliated sheets of the layered particles …
conductive fillers in polymer composites. Exfoliated sheets of the layered particles …
Grain boundary and misorientation angle-dependent thermal transport in single-layer MoS 2
Grain boundaries (GBs) are inevitable defects in large-area MoS2 samples but they play a
key role in their properties, however, the influence of grain misorientation on thermal …
key role in their properties, however, the influence of grain misorientation on thermal …
Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential
Phosphorus has diverse chemical bonds, and even in its two-dimensional form, there are
three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet …
three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet …