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Prediction of novel stable Fe-V-Si ternary phase

Journal Article · · Journal of Alloys and Compounds
 [1];  [1];  [1];  [2];  [1];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Univ. of Virginia, Charlottesville, VA (United States). Dept. of Physics and Astronomy
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Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. Here, 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.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1415796
Alternate ID(s):
OSTI ID: 1496347
Report Number(s):
IS-J--9526; PII: S092583881733685X
Journal Information:
Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Journal Issue: C Vol. 732; ISSN 0925-8388
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Crystal structure prediction
First-principles calculation
Intermetallics
Magnetism
Ternary phase diagram