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research article

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Muller, Yann L.  
•
Natarajan, Anirudh Raju  
March 6, 2025
Npj Computational Materials

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increase in the number of fitting parameters and training set size. We introduce the embedded cluster expansion (eCE) formalism that enables the parameterization of accurate on-lattice surrogate models for alloys containing several chemical species. The eCE model simultaneously learns a low dimensional embedding of site basis functions along with the weights of an energy model. A prototypical senary alloy comprised of elements in groups 5 and 6 of the periodic table is used to demonstrate that eCE models can accurately reproduce ordering energetics of complex alloys without a significant increase in model complexity. Further, eCE models can leverage similarities between chemical elements to efficiently extrapolate into compositional spaces that are not explicitly included in the training dataset. The eCE formalism presented in this study unlocks the possibility of employing cluster expansion models to study multicomponent alloys containing several alloying elements.

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Type
research article
DOI
10.1038/s41524-025-01543-3
Web of Science ID

WOS:001439208200002

PubMed ID

40060707

Author(s)
Muller, Yann L.  

École Polytechnique Fédérale de Lausanne

Natarajan, Anirudh Raju  

École Polytechnique Fédérale de Lausanne

Date Issued

2025-03-06

Publisher

NATURE PORTFOLIO

Published in
Npj Computational Materials
Volume

11

Issue

1

Article Number

60

Subjects

TOTAL-ENERGY CALCULATIONS

•

THERMODYNAMICS

•

Science & Technology

•

Physical Sciences

•

Technology

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
MADES  
FunderFunding(s)Grant NumberGrant URL

Swiss National Science Foundation | National Center of Competence in Research Materials' Revolution: Computational Design and Discovery of Novel Materials (NCRR Materials' Revolution: Computational Design and Discovery of Novel Materials)

205602

NCCR MARVEL, a National Center of Competence in Research - Swiss National Science Foundation

215178

Swiss National Science Foundation (SNSF)

Available on Infoscience
March 18, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/247936
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