TY - JOUR

T1 - Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study

AU - Gehringer, Dominik

AU - Huber, Liam

AU - Neugebauer, Jörg

AU - Holec, David

N1 - 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.

PY - 2023/6/23

Y1 - 2023/6/23

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85164245460&partnerID=8YFLogxK

U2 - 10.1103/PhysRevMaterials.7.063604

DO - 10.1103/PhysRevMaterials.7.063604

M3 - Article

VL - 7.2023

JO - Physical review materials

JF - Physical review materials

SN - 2475-9953

IS - 6

M1 - 063604

ER -