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Title: Prediction of novel stable Fe-V-Si ternary phase

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 Fe 5V 2Si 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 μ B depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μ B/unit cell for new Fe 5V 2Si structure and the system is ordinarily metallic.
Authors:
ORCiD logo [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
Publication Date:
Report Number(s):
IS-J-9526
Journal ID: ISSN 0925-8388; PII: S092583881733685X; TRN: US1800854
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 732; Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Intermetallics; Crystal structure prediction; Ternary phase diagram; Magnetism; First-principles calculation
OSTI Identifier:
1415796

Nguyen, Manh Cuong, Chen, Chong, Zhao, Xin, Liu, Jun, Wang, Cai-Zhuang, and Ho, Kai-Ming. Prediction of novel stable Fe-V-Si ternary phase. United States: N. p., Web. doi:10.1016/j.jallcom.2017.10.249.
Nguyen, Manh Cuong, Chen, Chong, Zhao, Xin, Liu, Jun, Wang, Cai-Zhuang, & Ho, Kai-Ming. Prediction of novel stable Fe-V-Si ternary phase. United States. doi:10.1016/j.jallcom.2017.10.249.
Nguyen, Manh Cuong, Chen, Chong, Zhao, Xin, Liu, Jun, Wang, Cai-Zhuang, and Ho, Kai-Ming. 2017. "Prediction of novel stable Fe-V-Si ternary phase". United States. doi:10.1016/j.jallcom.2017.10.249. https://www.osti.gov/servlets/purl/1415796.
@article{osti_1415796,
title = {Prediction of novel stable Fe-V-Si ternary phase},
author = {Nguyen, Manh Cuong and Chen, Chong and Zhao, Xin and Liu, Jun and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {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.},
doi = {10.1016/j.jallcom.2017.10.249},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 732,
place = {United States},
year = {2017},
month = {10}
}