Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study
Publikationen: Beitrag in Fachzeitschrift › Artikel › Forschung › (peer-reviewed)
Autoren
Organisationseinheiten
Externe Organisationseinheiten
- Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf
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.
Details
Originalsprache | Englisch |
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Aufsatznummer | 063604 |
Seitenumfang | 14 |
Fachzeitschrift | Physical review materials |
Jahrgang | 7.2023 |
Ausgabenummer | 6 |
DOIs | |
Status | Veröffentlicht - 23 Juni 2023 |