Phys. Rev. B 86, 060201(R) (2012) - Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles

Rapid Communication

Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles

Andrei Reyes-Huamantinco, Peter Puschnig, Claudia Ambrosch-Draxl, Oleg E. Peil, and Andrei V. Ruban

Phys. Rev. B 86, 060201(R) – Published 29 August 2012

Abstract

Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the prototypical high-Mn steel Fe-22.5 at $%$ Mn between 300 and 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, all of which are in good agreement with measurements.

Received 22 December 2011

DOI:https://doi.org/10.1103/PhysRevB.86.060201

©2012 American Physical Society

Authors & Affiliations

Andrei Reyes-Huamantinco^*

Chair of Atomistic Modeling and Design of Materials, University of Leoben and Materials Center Leoben Forschung GmbH, A-8700 Leoben, Austria

Peter Puschnig and Claudia Ambrosch-Draxl

Chair of Atomistic Modeling and Design of Materials, University of Leoben, A-8700 Leoben, Austria

I. Institute for Theoretical Physics, University of Hamburg, Hamburg, Germany

Andrei V. Ruban

Applied Materials Physics, Royal Institute of Technology, SE-10044 Stockholm, Sweden

^*a.huamantinco@mcl.at

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 86, Iss. 6 — 1 August 2012

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Sign up to receive regular email alerts from Physical Review B