First Principles Study of Bismuth Films at Transition Metal Grain Boundaries

Abstract

Recent experiments suggest that Bi impurities segregate to form bilayer films on Ni and Cu grain boundaries but do not segregate in Fe. To explain these phenomena, we study the total energies of Bi films on transition metal (TM) $\Sigma$3(111) and $\Sigma$5(012) GBs using density functional theory. Our results agree with the observed stabilities. We propose a model to predict Bi bilayer stability at Ni GBs which suggests that Bi bilayer is not stable on (111) twist CSL GBs but is stable in most (100) twist CSL GBs. We investigate the interaction and bonding character between Bi and TMs to explain the differences among TMs based on localization of orbitals and magnetism.

10 pages, 5 figures, including supplementary material

References in corpus (3)

• Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres
• First-principles calculations of Cu(001) thin films: quantum size effect in surface energetics and surface chemical reactivities
• First Principles Study of Bismuth Films on the Nickel(111) Surface

Cited by in corpus (3)

• Predicting phase behavior of grain boundaries with evolutionary search and machine learning
• A survey of ab-initio calculations shows that segregation-induced grain boundary embrittlement is predicted by bond-breaking arguments
• First-principles derived complexion diagrams for phase boundaries in doped cemented carbides