Lattice distortion inducing local antiferromagnetic behaviors in FeAl alloys

Fuyang Tian; Zhen Yang; De-Ye Lin; Ya-Fan Zhao

doi:10.1088/1361-648X/abae1b

Lattice distortion inducing local antiferromagnetic behaviors in FeAl alloys

J Phys Condens Matter. 2020 Aug 24;32(46). doi: 10.1088/1361-648X/abae1b.

Authors

Fuyang Tian¹, Zhen Yang¹, De-Ye Lin^{2

3}, Ya-Fan Zhao^{2

3}

Affiliations

¹ Institute for Applied Physics, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, University of Science and Technology Beijing, 100083, Beijing.
² Software Center for High Performance Numerical Simulation, Beijing 100088, People's Republic of China.
³ Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China.

PMID: 32841211
DOI: 10.1088/1361-648X/abae1b

Abstract

In this work, we study the local magnetic moment as a function of order degree in solid-solution FeAl alloys. Using the combination ofab initiomethod and similar atomic environment model, we find that the decrease of magnetic moment, even antiferromagnetic behavior, of the Fe atoms derives from the distorted local atomic clusters centered at Fe atoms on the Fe-atom sublattice sites in B2 FeAl alloys. While the local magnetic moment of Fe atoms is up to 2.2μ_Bon the Al and Fe solid-solution sublattice sites. The ordering results in the decrease of Curie temperature and magnetic moment of solid-solution FeAl alloys.

Keywords: ab initio calculation; antiferromagnetic state; local cluster configuration; order degree; similar atomic environment.