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 for metallurgy V: A neural-network potential for zirconium
 
Loading...
Thumbnail Image
research article

Machine learning for metallurgy V: A neural-network potential for zirconium

Liyanage, Manura  
•
Reith, David
•
Eyert, Volker
Show more
June 24, 2022
Physical Review Materials

The mechanical performance-including deformation, fracture and radiation damage-of zirconium is determined at the atomic scale. With Zr and its alloys extensively used in the nuclear industry, understanding that atomic scale behavior is crucial. The defects controlling that performance are at size scales far larger than accessible by first principles methods, necessitating the use of semiempirical interatomic potentials. Existing potentials for Zr are not sufficiently quantitative, nor easily extendable to alloys, oxides, or hydrides. To overcome these issues, a neural network machine learning potential (NNP) is developed here within the Behler-Parrinello framework for Zr. With a careful choice of descriptors of the atomic environments and the creation of a first-principles training dataset that includes a wide spectrum of configurations of metallurgical relevance, a very accurate NNP is demonstrated. Specifically, the Zr NNP yields a good description of dislocation structures and their relative energies and fracture behavior, along with bulk, surface, and point-defect properties and structures, and significantly outperforms the best available traditional potentials. Results here will enable large-scale simulations of complex processes and provide the basis for future extensions to alloys, oxides, and hydrides.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

Zr_NNP__AAM.pdf

Type

Postprint

Access type

openaccess

License Condition

copyright

Size

5.14 MB

Format

Adobe PDF

Checksum (MD5)

4eda2ea9ca279a2263bfdfe93e8379bf

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