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Prediction of novel stable Fe-V-Si ternary phase

TitlePrediction of novel stable Fe-V-Si ternary phase
Publication TypeJournal Article
Year of Publication2018
AuthorsNguyen, MC, Chen, C, Zhao, X, Liu, J, Wang, CZ, Ho, KM
JournalJournal of Alloys and Compounds
Volume732
Pagination567-572
Date Published01
Type of ArticleArticle
ISBN Number0925-8388
Accession NumberWOS:000415931900070
Keywordsantiferromagnetism, augmented-wave method, chemistry, Crystal structure prediction, fe3-xvxsi, First-principles calculation, geometry optimization, heusler alloy fe2vsi, Intermetallics, layer, magnetism, Materials Science, Metallurgical Engineering, systems, temperature, Ternary phase diagram
Abstract

Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. We identify a new thermodynamically, dynamically and mechanically stable ternary phase of Fe5V2Si with 2 formula units in a tetragonal unit cell. The formation energy of this new ternary phase is -36.9 meV/atom below the current ternary convex hull. The magnetic moment of Fe in the new structure varies from -0.30-2.52 mu(B) depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 mu(B)/unit cell for new Fe5V2Si structure and the system is ordinarily metallic. (C) 2017 Elsevier B.V. All rights reserved.

DOI10.1016/j.jallcom.2017.10.249
Custom 1

Exploratory Theory

Custom 2

Bonded Magnets