Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Machine learning potential for the Cu-W system
 
research article

Machine learning potential for the Cu-W system

Liyanage, Manura
•
Turlo, Vladyslav
•
Curtin, W. A.  
November 1, 2024
Physical Review Materials

Combining the excellent thermal and electrical properties of Cu with the high abrasion resistance and thermal stability of W, Cu-W nanoparticle-reinforced metal matrix composites and nano-multilayers are finding applications as brazing fillers and shielding material for plasma and radiation. Due to the large lattice mismatch between fcc Cu and bcc W, these systems have complex interfaces that are beyond the scales suitable for ab initio methods, thus motivating the development of chemically accurate interatomic potentials. Here, a neural network potential (NNP) for Cu-W is developed within the Behler-Parrinello framework using a curated training dataset that captures metallurgically relevant local atomic environments. The Cu-W NNP accurately predicts (i) the metallurgical properties (elasticity, stacking faults, dislocations, thermodynamic behavior) in elemental Cu and W, (ii) energies and structures of Cu-W intermetallics and solid solutions, and (iii) a range of fcc Cu/bcc W interfaces, and exhibits physically reasonable behavior for solid W/liquid Cu systems. As will be demonstrated in forthcoming work, this near ab initio accurate NNP can be applied to understand complex phenomena involving interface-driven processes and properties in Cu-W composites.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevMaterials.8.113804
Scopus ID

2-s2.0-85210033532

Author(s)
Liyanage, Manura

Empa - Swiss Federal Laboratories for Materials Science and Technology

Turlo, Vladyslav

Empa - Swiss Federal Laboratories for Materials Science and Technology

Curtin, W. A.  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-11-01

Published in
Physical Review Materials
Volume

8

Issue

11

Article Number

113804

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

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

NCCR MARVEL

National Centre of Competence in Research

Swiss National Science Foundation

205602

Available on Infoscience
January 25, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/244116
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés