Stacking-Fault Energy and Anti-Invar Effect in FeMn Alloys

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.

5 pages, 3 figures

References in corpus (3)

• Screened Coulomb interactions in metallic alloys: I. Universal screening in the atomic sphere approximation
• Screened Coulomb interactions in metallic alloys: II Screening beyond the single-site and atomic sphere approximations
• Self-consistent supercell approach to alloys with local environment effects

Cited by in corpus (2)

• Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids
• Origin of phase stability in Fe with long-period stacking order as an intermediate phase in cyclic $\gamma$-$\epsilon$ martensitic transformation