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research article

Thermal transport of glasses via machine learning driven simulations

Pegolo, Paolo
•
Grasselli, Federico  
March 6, 2024
Frontiers In Materials

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the chemical and morphological complexity of glasses calls for atomistic simulations where the interatomic potentials are able to capture the variety of local environments, composition, and (dis)order that typically characterize glassy phases. Machine-learning potentials (MLPs) are emerging as a valid alternative to computationally expensive ab initio simulations, inevitably run on very small samples which cannot account for disorder at different scales, as well as to empirical force fields, fast but often reliable only in a narrow portion of the thermodynamic and composition phase diagrams. In this article, we make the point on the use of MLPs to compute the thermal conductivity of glasses, through a review of recent theoretical and computational tools and a series of numerical applications on vitreous silica and vitreous silicon, both pure and intercalated with lithium.

  • Details
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Type
research article
DOI
10.3389/fmats.2024.1369034
Web of Science ID

WOS:001187171800001

Author(s)
Pegolo, Paolo
Grasselli, Federico  
Date Issued

2024-03-06

Publisher

Frontiers Media Sa

Published in
Frontiers In Materials
Volume

11

Article Number

1369034

Subjects

Technology

•

Thermal Transport

•

Machine Learning

•

Glasses

•

Thermal Properties

•

Green Kubo Method

•

Molecular Dynamics

•

Cepstral Analisys

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

H2020 Research Infrastructures10.13039/100010666

Available on Infoscience
April 3, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/206966
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