Ames Laboratory; Physics and Astronomy
Physics and Astronomy, Ames Laboratory
Journal of Alloys and Compounds
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.
Department of Energy Subject Categories
36 MATERIALS SCIENCE
Iowa State University Digital Repository, Ames IA (United States)
Available for download on Friday, January 25, 2019