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Thermodynamic Stability Prediction of Triple Transition-Metal (Ti-Mo-V)3C2 MXenes via Cluster Correlation-Based Machine Learning
Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res & Innovat, Thailand.
Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res & Innovat, Thailand; Chulalongkorn Univ, Thailand.
Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res & Innovat, Thailand.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5863-5605
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2024 (English)In: Advanced Theory and Simulations, E-ISSN 2513-0390, Vol. 7, no 6, article id 2300965Article in journal (Refereed) Published
Abstract [en]

The representation of atomic configurations through cluster correlations, along with the cluster expansion approach, has long been used to predict formation energies and determine the thermodynamic stability of alloys. In this work, a comparison is conducted between the traditional cluster expansion method based on density functional theory and other potential machine learning models, including decision tree-based ensembles and multi-layer perceptron regression, to explore the alloying behavior of different elements in multi-component alloys. Specifically, these models are applied to investigate the thermodynamic stability of triple transition-metal ((Ti-Mo-V)(3)C-2 MXenes, a multi-component alloy in the largest family of 2D materials that are gaining attention for several outstanding properties. The findings reveal the triple transition-metal ground-state configurations in this system and demonstrate how the configuration of transition metal atoms (Ti, Mo, and V atoms) influences the formation energy of this alloy. Moreover, the performance of machine learning algorithms in predicting formation energies and identifying ground-state structures is thoroughly discussed from various aspects.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2024. Vol. 7, no 6, article id 2300965
Keywords [en]
cluster correlation; density functional theory; materials informatics; multi-component alloys; triple transition-metal MXenes
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Identifiers
URN: urn:nbn:se:liu:diva-203238DOI: 10.1002/adts.202300965ISI: 001207828400001Scopus ID: 2-s2.0-85191307892OAI: oai:DiVA.org:liu-203238DiVA, id: diva2:1856248
Note

Funding Agencies|Royal Government of Thailand; Thailand Science Research and Innovation Fund Chulalongkorn University [IND66230003]; NSRF via the Program Management Unit for Human Resources & Institutional Development, Research and Innovation [B37G660011]; Asahi Glass Foundation [RES_66_104_2300_016]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoeping University, Faculty Grant SFOMatLiU [2009 00971]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]; Swedish Research Council (VR) [2019-05403]; Knut and Alice Wallenberg Foundation; Sweden (Wallenberg Scholar) [KAW-2018.0194]; National Research Council of Thailand (NRCT) [NRCT5-RSA63001-04]; National Infrastructure for Supercomputing in Sweden (NAISS) at the National Supercomputer Center (NSC) -Swedish Research Council [2022-06725]

Available from: 2024-05-06 Created: 2024-05-06 Last updated: 2025-02-04Bibliographically approved

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Alling, Björn

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