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- W4381888400 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 ${ensuremath{alpha}}_{2}/ensuremath{gamma}$ 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." @default.
- W4381888400 created "2023-06-25" @default.
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- W4381888400 date "2023-06-23" @default.
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- W4381888400 title "Segregation to <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>α</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:mi>γ</mml:mi></mml:mrow></mml:math> interfaces in TiAl alloys: A multiscale QM/MM study" @default.
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- W4381888400 doi "https://doi.org/10.1103/physrevmaterials.7.063604" @default.
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