Publication Date

1-25-2018

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

OSTI ID+

1415796

Report Number

IS-J-9526

DOI

10.1016/j.jallcom.2017.10.249

Journal Title

Journal of Alloys and Compounds

Volume Number

732

First Page

567

Last Page

572

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 μB depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μB/unit cell for new Fe5V2Si structure and the system is ordinarily metallic.

Language

en

Department of Energy Subject Categories

36 MATERIALS SCIENCE

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Friday, January 25, 2019

Included in

Metallurgy Commons

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