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The influence of alloying in stabilizing a faceted grain boundary structure
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Impact of Aliovalent Alkaline-Earth metal solutes on Ceria Grain Boundaries: A density functional theory study
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Suppressing irradiation induced grain growth and defect accumulation in nanocrystalline tungsten through grain boundary doping
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A nucleation rate limited model for grain boundary creep
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Phase and defect diagrams based on spectral grain boundary segregation: A regular solution approach
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Solute influence in transitions from non-Arrhenius to stick-slip Arrhenius grain boundary migration
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Grain boundary segregation predicted by quantum-accurate segregation spectra but not by classical models
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Ab initio prediction of charged species distribution at grain boundaries: Effects of structure and dopants
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Grain boundary segregation for the Fe-P system: Insights from atomistic modeling and Bayesian inference
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Creep-induced elemental redistribution at grain boundaries of 304L stainless steel – An experimental evidence for diffusional creep mechanisms
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Formation of pyrophosphates across grain boundaries induces the formation of mismatched but oriented interfaces in silver phosphate polypods
The interfaces and their misfit defects determine the materials properties for a wide range of applications, such as electronic devices, photocatalysis, and mechanical engineering, etc. However, current understanding of atomic interfacial structures is limited. Here we discover a special interfacial structure, mismatched but oriented interface via two distinct facets. Transmission and scanning electron microscopy results suggest that, in Ag 3 PO 4 polypods structures, interfaces of {1 0 0} and {1 1 0}, ({1 0 0}/(1 1 0}), {1 0 0}/{1 1 1}, {1 1 0}/{1 1 1}, and {1 0 0}/{1 0 0}, etc., have a certain orientation relationship, corresponding to the energy minima and coincident site lattice of interfacial atoms as demonstrated by molecular dynamics simulations. Density functional theory demonstrates that the formation of pyrophosphate and/or phosphates rotation to bond across the interface compensate the lattice mismatch at the interfaces, as well as deformations of Ag-O bonds. Furthermore, our work opens up a new avenue for a much wider range of interfacial structures, allow for a higher diversity of structures, and shine light on tailoring crystal structures, morphologies, and the resulting properties.
Localized corrosion of thermally aged Cu-containing Ni-13Cr-10Fe alloys: The role of Cu enrichment induced grain boundary sensitization
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