Impact of chemical disorder on magnetic exchange interactions in L1$_0$-FeNi (tetrataenite)

TL;DR

This study explores how chemical disorder affects magnetic exchange interactions and Curie temperature in L1$_0$-FeNi, revealing significant variations in exchange couplings that can reduce the Curie temperature by about 10%.

Contribution

It introduces a first-principles approach to model chemical disorder effects on magnetic interactions in FeNi, highlighting the impact on Curie temperature.

Findings

Strong variation in Fe-Fe exchange interactions due to disorder.

Disorder can reduce Curie temperature by approximately 10%.

Monte Carlo simulations confirm the impact of coupling variability.

Abstract

We investigate the effect of chemical disorder on the magnetic exchange couplings and the Curie temperature ($T_{\text{c}}$) in L1$_0$-ordered FeNi using first-principles-based calculations. We use supercells to model chemical disorder, to account for the specific symmetry-broken local chemical environments around the individual atoms. We find a very strong variation of the most dominant first-nearest neighbor Fe-Fe interaction for different inequivalent Fe-Fe pairs, ranging from around 5 meV to 37 meV, compared to a coupling strength of 27 meV in the ordered state. To estimate the influence of such strong variations of the magnetic coupling constants on the Curie temperature of the disordered or partially ordered state, we study a simple Heisenberg model with random Gaussian-distributed nearest neighbor couplings on an fcc lattice. Our Monte Carlo simulations for this model indicate that strongly varying exchange couplings, such as those obtained for FeNi, can lead to a reduction of $T_{\text{c}}$ of around 10% relative to the one obtained using only the average coupling.