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Chemical segregation and structural transitions at interfaces are importantnanoscale phenomena, making them natural targets for atomistic modeling, yetinteratomic potentials must be fit to secondary physical properties. To isolatethe important factors that interatomic potentials must capture in order toaccurately model such behavior, the performance of four interatomic potentialswas evaluated for the Cu-Zr system, with experimental observations used toprovide validation. While experimental results show strong Zr segregation tograin boundary regions and the formation of nanoscale amorphous complexions athigh temperatures and/or dopant compositions, a variety of disparate behaviorscan be observed in hybrid Monte Carlo/molecular dynamics simulations of doping,depending on the chosen potential. The potentials that are able to recreate thecorrect behavior accurately reproduce the enthalpy of mixing as well as thebond energies, providing a roadmap for the exploration of interfacial phenomenawith atomistic modeling. Finally, we use our observations to find a reliablepotential for the Ni-Zr system and show that this alloy should also be able tosustain amorphous complexions.

Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions