Vibrational density of states of free and embedded semiconducting GaN nanoparticles

Desmarchelier, Paul; Termentzidis, Konstantinos; Tanguy, Anne

doi:10.1088/1361-6641/ab957c

Cited by 3 publications

(3 citation statements)

References 57 publications

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“…Then, the Fourier Transform is applied to VACF, and the results are smoothed filtering by Savitzky-Golay filter [49]. This statistical method provides better performances for long-time simulation of large systems [50].…”

Section: Density Of Statesmentioning

confidence: 99%

Thermal conductivity temperature dependence of water confined in nanoporous silicon

Wang¹,

Gonçalves²,

Lacroix³

et al. 2022

J. Phys.: Condens. Matter

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Recently, it has been shown that high density nanoconfined water was the reason of the important enhancement of the effective thermal conductivity up to a factor of 50% of a nanoporous silicon filled with water. In this work, using Molecular Dynamics simulations, we further investigate the role of the temperature T (from 285 to 360 K) on the thermal conductivity enhancement of nanohybrid porous silicon and water system. Furthermore, by studying and analysing several structural and dynamical parameters of the nanoconfined water, we give physical insights of the observed phenomena. Upon increasing the temperature of the system, the thermal conductivity of the hybrid system increases reaching a maximum for T= 300 K. With this article, we prove the existence of new heat flux channels between a solid matrix and a nanoconfined liquid, with clear signatures both in the radial distribution function, mean square displacements, water molecules orientation, hydrogen bond networks and phonon density of states.

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Section: Density Of Statesmentioning

confidence: 99%

Thermal conductivity temperature dependence of water confined in nanoporous silicon

Wang¹,

Gonçalves²,

Lacroix³

et al. 2022

J. Phys.: Condens. Matter

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“…Moreover, if phonons with frequency below 3 THz are well transmitted, mode conversion allows the transmission of energy by higher-frequency phonons [43]. The free surfaces are also known to impact the phonon behavior in nanoobjects [44]. The free surface effects seem to be crucial for the rectification through geometry.…”

Section: Introductionmentioning

confidence: 99%

Thermal rectification in asymmetric two-phase nanowires

2021

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Thermal rectification based on a new strategy of nanostructuration has been assessed with nonequilibrium molecular dynamics and wave-packet propagation simulations. The use of asymmetric crystalline-core/amorphous-conical-shell nanowires creates a direction-dependent thermal conductivity due to variable axial and radial phonon propagation/confinement. The origin of this effect is related to the combination of a crystalline/amorphous interface parallel to the heat flux, together with the variable amount of amorphous coating due to the conical shell of the nanowire. Physical insights of the rectification are given by the mean free path of phonons, the axial and radial energy transfer, the energy diffusivity, and the vibrational density of states restricted to different constitutive elements of the nanowire.

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“…In this work, the latter method was adopted since it is more efficient when dealing with a large number of atoms. 38 To measure the VDOS, the VACF of all the structures was computed during MD runs. First, each system was equilibrated for 1 ns at a low temperature (50 K) in the canonical ensemble NVT with a timestep of 1 fs.…”

Section: Vdos Calculationmentioning

confidence: 99%