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Formation of pyrophosphates across grain boundaries induces the formation of mismatched but oriented interfaces in silver phosphate polypods
- Source :
- Applied Surface Science. 563:149980
- Publication Year :
- 2021
- Publisher :
- Elsevier BV, 2021.
-
Abstract
- Interfaces and their misfit defects determine the material properties of a wide range of applications, such as electronic devices, photocatalysts, and structural materials. However, current atomic-level understanding of interfacial structures is limited. Here we reveal that a special interfacial structure, a mismatched but oriented interface formed by two differently structured facets, gives rise to Ag3PO4 polypods at room temperature in aqueous solution. Transmission and scanning electron microscopy results suggest that 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} have certain orientation relationships, corresponding to the structural energy minima and coincident site lattices of interfacial atoms, as demonstrated by molecular dynamics simulations. Density functional theory calculations indicate that the formation of pyrophosphates and/or phosphates rotation across the interface, as well as deformation of Ag-O bonds, compensate for the lattice mismatch at the interfaces. Our work opens a new avenue for a much wider range of interfacial structures, allow for a higher diversity of structures, and shines light on tailoring crystal structures, morphologies, and their resulting properties.
- Subjects :
- Materials science
Scanning electron microscope
General Physics and Astronomy
02 engineering and technology
Surfaces and Interfaces
General Chemistry
Crystal structure
010402 general chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
Surfaces, Coatings and Films
Orientation (vector space)
Molecular dynamics
Chemical physics
Grain boundary
Density functional theory
Deformation (engineering)
0210 nano-technology
Energy (signal processing)
Subjects
Details
- ISSN :
- 01694332
- Volume :
- 563
- Database :
- OpenAIRE
- Journal :
- Applied Surface Science
- Accession number :
- edsair.doi...........14efa42c8c24ce78ea12d4f56780a9a6