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research article

Neural network potential for Zr-H

Liyanage, Manura  
•
Reith, David
•
Eyert, Volker
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December 15, 2024
Journal of Nuclear Materials

The introduction of Hydrogen (H) into Zirconium (Zr) influences many mechanical properties, especially due to low H solubility and easy formation of Zirconium hydride phases. Understanding the various effects of H requires studies with atomistic resolution but at scales that incorporate defects such as cracks, interfaces, and dislocations. Such studies thus demand accurate interatomic potentials. Here, a neural network potential (NNP) for the Zr-H system is developed within the Behler-Parrinello framework. The Zr-H NNP retains the accuracy of a recent NNP for hcp Zr and exhibits excellent agreement with first-principles density functional theory (DFT) for (i) H interstitials and their diffusion in hcp Zr, (ii) formation energies, elastic constants, and surface energies of relevant Zr hydrides, and (iii) energetics of a common Zr/Zr-H interface. The Zr-H NNP shows physical behavior for many different crack orientations in the most-stable ε-hydride, and structures and reasonable relative energetics for the 〈a〉 screw dislocation in pure Zr. This Zr-H NNP should thus be very powerful for future study of many phenomena driving H degradation in Zr that require atomistic detail at scales far above those accessible by first-principles.

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Type
research article
DOI
10.1016/j.jnucmat.2024.155341
Scopus ID

2-s2.0-85201505084

Author(s)
Liyanage, Manura  

École Polytechnique Fédérale de Lausanne

Reith, David

Materials Design SARL

Eyert, Volker

Materials Design SARL

Curtin, W. A.  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-12-15

Publisher

Elsevier

Published in
Journal of Nuclear Materials
Volume

602

Article Number

155341

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LPMAT  
PH-STI  
FunderFunding(s)Grant NumberGrant URL

NCCR MARVEL

Advanced Materials Simulation Engineering Tool

Naval Nuclear Laboratory

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Available on Infoscience
January 24, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/243599
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