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Enabling circularity in grain production systems with novel technologies and policy
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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.
Bottom-up coarse-grained model of microtubule dynamics: A bridge between length- and timescales
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Automated recognition by multiple convolutional neural networks of modern, fossil, intact and damaged pollen grains
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Room temperature creep behavior of nanocrystalline Gd2Zr2O7 ceramic with grain size below 10 nm
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Time-dependent shapes of a dissolving mineral grain: Comparisons of simulations with microfluidic experiments
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Perspective on coarse-graining, cognitive load, and materials simulation
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Anisotropic power diagrams for polycrystal modelling: Efficient generation of curved grains via optimal transport
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Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis
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Coarse grained simulation and dynamic bridging for turbulent mixing predictions
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Localized corrosion of thermally aged Cu-containing Ni-13Cr-10Fe alloys: The role of Cu enrichment induced grain boundary sensitization
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