Tailoring α 2/γ And γ/γ Interfaces in TiAl Alloys Via Segregation: A Multiscale QM/MM Study

26 Pages Posted: 26 Apr 2022

See all articles by Dominik Gehringer

Dominik Gehringer

Montanuniversität Leoben - Department of Materials Science

Liam Huber

Max Planck Institute for Iron Research

Jörg Neugebauer

Max-Planck Institut für Eisenforschung GmbH

David Holec

Montanuniversität Leoben - Department of Materials Science

Abstract

In this study we present an implementation of a coupled multi-scale quantum mechanics/molecular mechanics approach well suited for studying compositionally-rich extended defects. Our focus is on interfacial phenomena of γ/γ and α2/γ grain boundaries in intermetallic TiAl alloys. We prove that our implementation is capable of accurately reproducing site-preference energies of solutes reported by previous Density Functional Theory studies. To properly study segregation phenomena, we developed a formalism for segregation energies in systems with two sublattices (Ti and Al). Our model provides predictions consistent with atom probe tomography measurements reported in literature for a large number of solute atoms. Finally, we quantify the impact of solute segregation on the mechanical properties of the interfaces.

Keywords: Multiscale simulations, Ab-initio calculations, Titanium aluminides, Interface segregation, Mechanical properties, QM/MM

Suggested Citation

Gehringer, Dominik and Huber, Liam and Neugebauer, Jörg and Holec, David, Tailoring α 2/γ And γ/γ Interfaces in TiAl Alloys Via Segregation: A Multiscale QM/MM Study. Available at SSRN: https://ssrn.com/abstract=4093592 or http://dx.doi.org/10.2139/ssrn.4093592

Dominik Gehringer (Contact Author)

Montanuniversität Leoben - Department of Materials Science ( email )

Leoben
Austria

Liam Huber

Max Planck Institute for Iron Research ( email )

Max-Planck-Straße 1
40237 Düsseldorf
Germany

Jörg Neugebauer

Max-Planck Institut für Eisenforschung GmbH ( email )

David Holec

Montanuniversität Leoben - Department of Materials Science ( email )

Leoben
Austria

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