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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
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

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.

Custom 1

Exploratory Theory

Custom 2

Bonded Magnets