The thermal conductivity of GeTe crystalline nanowires has been computed by means of non-equilibrium molecular dynamics simulations employing a machine learning interatomic potential. This material is of interest for application in phase change non-volatile memories. The resulting lattice thermal conductivity of an ultrathin nanowire (7.3 nm diameter) of 1.57 W m-1 K-1 is sizably lower than the corresponding bulk value of 3.15 W m-1 K-1 obtained within the same framework. The analysis of the phonon dispersion relations and lifetimes reveals that the lower thermal conductivity in the nanowire is mostly due to a reduction in the phonon group velocities. We further predict the presence of a minimum in the lattice thermal conductivity for thicker nanowires.

Bosoni, E., Campi, D., Donadio, D., Sosso, G., Behler, J., Bernasconi, M. (2020). Atomistic simulations of thermal conductivity in GeTe nanowires. JOURNAL OF PHYSICS D. APPLIED PHYSICS, 53(5) [10.1088/1361-6463/ab5478].

Atomistic simulations of thermal conductivity in GeTe nanowires

Campi D.;Bernasconi M.
2020

Abstract

The thermal conductivity of GeTe crystalline nanowires has been computed by means of non-equilibrium molecular dynamics simulations employing a machine learning interatomic potential. This material is of interest for application in phase change non-volatile memories. The resulting lattice thermal conductivity of an ultrathin nanowire (7.3 nm diameter) of 1.57 W m-1 K-1 is sizably lower than the corresponding bulk value of 3.15 W m-1 K-1 obtained within the same framework. The analysis of the phonon dispersion relations and lifetimes reveals that the lower thermal conductivity in the nanowire is mostly due to a reduction in the phonon group velocities. We further predict the presence of a minimum in the lattice thermal conductivity for thicker nanowires.
Articolo in rivista - Articolo scientifico
molecular dynamics simulations, nanowires, neural networks, phase change materials, thermal transport;
English
21-nov-2019
2020
53
5
054001
none
Bosoni, E., Campi, D., Donadio, D., Sosso, G., Behler, J., Bernasconi, M. (2020). Atomistic simulations of thermal conductivity in GeTe nanowires. JOURNAL OF PHYSICS D. APPLIED PHYSICS, 53(5) [10.1088/1361-6463/ab5478].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/279693
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