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

Dominik Gehringer; Liam Huber; Jörg Neugebauer; David Holec

doi:10.1103/PhysRevMaterials.7.063604

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

Dominik Gehringer, Liam Huber, Jörg Neugebauer, David Holec

Chair of Physical Metallurgy (420)

Max-Planck-Institut für Eisenforschung GmbH

Research output: Contribution to journal › Article › Research › peer-review

Abstract

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.

Original language	English
Article number	063604
Number of pages	14
Journal	Physical review materials
Volume	7.2023
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevMaterials.7.063604
Publication status	Published - 23 Jun 2023

Bibliographical note

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

Abstract

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