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

D Gehringer and L Huber and J Neugebauer and D Holec, PHYSICAL REVIEW MATERIALS, 7, 063604 (2023).

DOI: 10.1103/PhysRevMaterials.7.063604

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 alpha(2)/gamma 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.

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