Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study

Dominik Gehringer, Liam Huber, Jörg Neugebauer, David Holec

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung


In this study we present an implementation of a coupled multiscale quantum mechanics/molecular mechanics approach well suited for studying compositionally rich extended defects. Our focus is on interfacial phenomena of α2/γ phase 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.

FachzeitschriftPhysical review materials
PublikationsstatusVeröffentlicht - 23 Juni 2023

Bibliographische Notiz

Funding Information:
L.H. and J.N. are part of SFB1394 and gratefully acknowledge funding by the German Research Foundation [Deutsche Forschungsgemeinschaft (DE)], Project No. 409476157. D.G. greatly appreciates the support from the Austrian Academy of Sciences (DOC scholarship). D.H. appreciates financial support from the Austrian Science Fund (FWF) Project No. P29731-N36. The computational results were in part achieved by using the VSC computing infrastructure. D.G. sincerely appreciates the suggestions from Dr. M. Friák (IPM Brno, Czech Republic).

Publisher Copyright:
© 2023 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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