Ab Initio Simulation of Alloying Effect on Stacking Fault Energy in Fcc Fe


The effect of 3d and 4d transition metal (TM) additions on the intrinsic stacking fault energy (SFE) in fcc Fe is studied to elucidate the role of alloying in the deformation mechanisms in austenitic steels. The results of ab initio calculations reveal that only Mn reduces the SFE, stabilizing the local hcp structure, whereas all otherd-additions are expected to decrease the hcp → fcc transformation temperature and restrain the ε-martensite formation. We predict a parabolic dependence of SFE on the atomic number of d-element across the series, with the largest increase in SFE obtained for the early and late elements in the d-series that follow the difference in the valence electrons between the TM and Fe atoms. To understand the SFE behavior in fcc Fe alloys, the driving forces for the fcc to hcp phase transformations of transition metal X and solid solution Fe-X were considered with an ab initio approach. It is found that the solution model explains the SFE trends for all TM additions except the late TMs with fully occupied d-shells (Cu and Ag).



Second Department

Materials Science and Engineering

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Alloying; Atoms; Austenite; Austenitic Steel; Austenitic Transformations; Density Functional Theory; Iron Alloys; Manganese; Transition Metal Alloys; Transition Metals; Ab Initio Calculations; Ab Initio Simulations; Deformation Mechanism; Epsilon Martensite; Intrinsic Stacking Fault; Parabolic Dependence; Stacking Fault Energies; Transformation Temperatures; Calculations

International Standard Serial Number (ISSN)


Document Type

Article - Journal

Document Version


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© 2015 Elsevier, All rights reserved.

Publication Date

01 Mar 2015