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Simulation of kinematic Kikuchi diffraction patterns from atomistic structures
- Source :
- MethodsX, MethodsX, Vol 5, Iss, Pp 1187-1203 (2018)
- Publication Year :
- 2018
- Publisher :
- Elsevier, 2018.
-
Abstract
- Graphical abstract<br />One of the limitations of atomistic simulations is that many of the computational tools used to extract structural information from atomic trajectories provide metrics that are not directly compatible with experiments for validation. In this work, to bridge between simulation and experiment, a method is presented to produce simulated Kikuchi diffraction patterns using data from atomistic simulations, without requiring a priori specification of the crystal structure or defect periodicity. The Kikuchi pattern simulation is based on the kinematic theory of diffraction, with Kikuchi line intensities computed via a discrete structure factor calculation. Reciprocal lattice points are mapped to Kikuchi lines using a geometric projection of the reciprocal space data. This method is validated using single crystal atomistic models, and the novelty of this approach is emphasized by simulating kinematic Kikuchi diffraction patterns from an atomistic model containing a nanoscale dislocation loop. Deviations in kinematic Kikuchi line intensities are explained considering the displacement field of the dislocation loop, as is done in diffraction contrast theory.
- Subjects :
- Diffraction
Clinical Biochemistry
Materials Science
Dislocations
02 engineering and technology
Kinematics
01 natural sciences
Projection (linear algebra)
Condensed Matter::Materials Science
Atomistic simulation
0103 physical sciences
Statistical physics
lcsh:Science
ComputingMethodologies_COMPUTERGRAPHICS
010302 applied physics
Physics
Kikuchi diffraction
Crystal structure
021001 nanoscience & nanotechnology
Medical Laboratory Technology
Reciprocal lattice
Displacement field
lcsh:Q
Dislocation
0210 nano-technology
Structure factor
Kikuchi line
Subjects
Details
- Language :
- English
- ISSN :
- 22150161
- Volume :
- 5
- Database :
- OpenAIRE
- Journal :
- MethodsX
- Accession number :
- edsair.doi.dedup.....1943f0241d3307571f78eaa80a30eed9