Prediction of novel stable Fe-V-Si ternary phase

JOURNAL OF ALLOYS AND COMPOUNDS

卷:732

Article

Manh Cuong Nguyen^1,2  Chen, Chong^1,2  Zhao, Xin^1,2  Liu, Jun^1,2,3  Wang, Cai-Zhuang^1,2  Ho, Kai-Ming^1,2 

[1] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA

[2] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA

[3] Univ Virginia, Dept Phys & Astron, Charlottesville, VA 22904 USA

关键词: Intermetallics;    Crystal structure prediction;    Ternary phase diagram;    Magnetism;    First-principles calculation;   

DOI  :  10.1016/j.jallcom.2017.10.249

来源: Elsevier

【 摘 要 】

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 mu(B) depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 mu(B)/unit cell for new Fe5V2Si structure and the system is ordinarily metallic. (C) 2017 Elsevier B.V. All rights reserved.

【 授权许可】

Free