# Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials

@article{Fan2019HomogeneousNM, title={Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials}, author={Zheyong Fan and Haikuan Dong and Ari Harju and Tapio Ala‐Nissila}, journal={Physical Review B}, year={2019} }

The standard equilibrium Green--Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit here the homogeneous nonequilibrium MD method by Evans [Phys. Lett. A 91, 457 (1982)] and generalize it to many-body potentials that are required for more realistic materials modeling. We also propose a method for obtaining spectral conductivity and phonon…

## 24 Citations

Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids.

- Materials Science, MedicineThe Journal of chemical physics
- 2019

It is shown that, with a proper choice of the thermostat, the nonlinear part of the temperature profile should actually not be excluded in thermal transport calculations, and it is suggested that in all the transport regimes, one should directly calculate the thermal conductance from the temperature difference between the heat source and sink.

Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations

- Materials Science, PhysicsModelling and Simulation in Materials Science and Engineering
- 2018

We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorus (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the…

Heat transport in carbon nanotubes: Length dependence of phononic conductivity from the Boltzmann transport equation and molecular dynamics

- Physics, Materials Science
- 2020

In this article, we address lattice heat transport in single-walled carbon nanotubes (CNTs) by a quantum mechanical calculation of three-phonon scattering rates in the framework of the Boltzmann…

A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties.

- Physics, MedicineJournal of physics. Condensed matter : an Institute of Physics journal
- 2019

This potential, which is implemented in the efficient open source GPUMD (graphics processing units molecular dynamics) code, gives significantly improved descriptions of the thermal conductivity and phonon dispersion of diamond silicon as compared to previous Tersoff potentials and at the same time well reproduces the elastic constants.

Revisiting phonon-phonon scattering in single-layer graphene

- Materials Science, PhysicsPhysical Review B
- 2019

Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have…

Tuning the Anisotropic Thermal Transport in {110}-Silicon Membranes with Surface Resonances

- MedicineNanomaterials
- 2021

Understanding the thermal transport in nanostructures has important applications in fields such as thermoelectric energy conversion, novel computing and heat dissipation. Using non-homogeneous…

Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous

- Materials Science
- 2020

Abstract 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 to the…

Phonon Thermal Transport across Multilayer Graphene/Hexagonal Boron Nitride van der Waals Heterostructures.

- Materials Science, MedicineACS applied materials & interfaces
- 2021

The analysis of the spectral decomposition results indicates that the thermal transport across the Gr/h-BN interface depends almost entirely on low-frequency out-of-plane phonons below 10 THz and the quantum effect can be ignorable, which uncovers the physical mechanisms underlying the changes in the ITC and also points the path toward its modulation.

Anomalous thermal conductivity enhancement in low dimensional resonant nanostructures due to imperfections.

- MedicineNanoscale
- 2021

It is shown that both vacancy defects and mass mismatch can reduce the penetration of the resonant modes from the pillars into the base material, while the alloy disorder in the pillars can scatter the phonons inside them, which turns regular resonance into a random one with weaker hybridization.

Thermal transport in pristine and defective two-dimensional polyaniline (C3N)

- Materials ScienceInternational Journal of Heat and Mass Transfer
- 2021

Abstract Two-dimensional polyaniline (2D-PANI) with semiconductor properties, a single crystalline carbon nitride with a stoichiometry of C 3 N , has attracted a lot of interest after its successful…

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