Stacking-Fault Energy and Anti-Invar Effect in FeMn Alloys
Andrei Reyes-Huamantinco, Peter Puschnig, Claudia Ambrosch-Draxl, Oleg, E. Peil, and Andrei V. Ruban
TL;DR
This study uses advanced density functional theory to analyze how magnetic excitations and thermal expansion influence stacking-fault energy and the anti-Invar effect in Fe-Mn alloys, aligning well with experimental data.
Contribution
It introduces a comprehensive computational approach considering magnetic thermal excitations to explain the anti-Invar effect and stacking-fault energy in Fe-Mn alloys.
Findings
Magnetic excitations significantly affect stacking-fault energy.
Thermal lattice expansion influences the anti-Invar effect.
Results agree closely with experimental measurements.
Abstract
Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the paramagnetic random Fe-22.5at.%Mn alloy between 300-800 K. We estimate magnetic thermal excitations by considering longitudinal spin-fluctuations. Our results demonstrate that the interplay between the magnetic excitations and the thermal lattice expansion is the main factor determining the anti-Invar effect, the hcp-fcc transformation temperature, and the stacking-fault energy, which is in excellent agreement with measurements.
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