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)
