Magnetic structure of [0 0 1] tilt grain boundaries in bcc Fe studied via magnetic potentials

Abstract

Using magnetic potentials and a molecular statics approach, we study the changes in the magnetic structure of bcc Fe in the vicinity of grain boundaries (GBs). We focus on symmetric tilt GBs around the [0 0 1] axis with a tilt angle between 7 and 53. We find that immediately in the GB plane, the deviations in the magnetic moments from the bulk value are most pronounced. The distribution of moments in the GB plane is modulated according to the periodicity of the coincidence site lattice. In the direction perpendicular to the GB plane, the moments decay exponentially towards the bulk value; the decay length increases with decreasing tilt angle. This dependence can be explained by the well-known stress field around GBs.

Keywords:

• Grain boundary
• iron
• magnetism

Acknowledgements

Simulations were performed at the High Performance Cluster Elwetritsch (RHRK, TU Kaiserslautern, Germany).

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

We gratefully acknowledge the financial support of the Deutsche Forschungsgemeinschaft via the [SFB/TRR 173] (AM) and [SFB 926] (JM, PU).