Approximating coincidence – turning a new page for bicrystallography

Patala, Srikanth

doi:10.1107/s2053273317003321

Cited by 2 publications

(2 citation statements)

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“…These are known as a coincident site lattice (CSL) relationships [6,[18][19][20][21]. The occurrence of exact CSLs in three-dimensional (3D) is quite restricted in non-cubic materials (except for special axial ratios) [4,[21][22][23], but near CSL misorientations often turn out to be significant [24]. Another special class of orientation relationship may be described by a simple rotation of 180 • and is known as a twinning relationship [6,25,26].…”

Section: Introductionmentioning

confidence: 99%

On three-dimensional misorientation spaces

et al. 2017

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Determining the local orientation of crystals in engineering and geological materials has become routine with the advent of modern crystallographic mapping techniques. These techniques enable many thousands of orientation measurements to be made, directing attention towards how such orientation data are best studied. Here, we provide a guide to the visualization of misorientation data in three-dimensional vector spaces, reduced by crystal symmetry, to reveal crystallographic orientation relationships. Domains for all point group symmetries are presented and an analysis methodology is developed and applied to identify crystallographic relationships, indicated by clusters in the misorientation space, in examples from materials science and geology. This analysis aids the determination of active deformation mechanisms and evaluation of cluster centres and spread enables more accurate description of transformation processes supporting arguments regarding provenance.

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Section: Introductionmentioning

confidence: 99%

On three-dimensional misorientation spaces

et al. 2017

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“…Similar methodology could be used to identify near-coincident site lattices (CSLs) in special GBs. 42 . CSLs are matching lattice-sites between two crystals.…”

Section: B Potential Applicationsmentioning

confidence: 99%

Point-Pattern Matching Technique for Local Structural Analysis in Condensed Matter

Banadaki¹,

Maldonis²,

Voyles³

et al. 2018

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The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking. To address this challenge, we present a point-pattern matching algorithm that can detect instances of a template structure in a given set of atom coordinates. To our knowledge this is the first geometrical comparison technique for atomistic configurations with very different number of atoms, and when the optimal rotations and translations required to align the configurations are unknown. The pattern matching algorithm can be combined with an appropriate set of metrics to quantify the similarity or dissimilarity between configurations of atoms. We demonstrate the unique capabilities of the point-pattern matching algorithm using two examples where the automated analysis of local atomistic structure can help advance the understanding of structure-property relationships in material science: (a) identifying local three-dimensional polyhedral units along interfacial defects, and (b) the analysis of quasiicosahedral topologies in the atomistic structure of metallic glasses. We anticipate that the pattern matching algorithm will be applicable in the analysis of atomistic structures in broad areas of condensed matter systems, including biological molecules, polymers and disordered metallic systems.An online implementation of the algorithm is provided via the open source code hosted on GitHub (https://github.com/spatala/ppm3d).

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Approximating coincidence – turning a new page for bicrystallography

Abstract: The wider significance of the regularized and physically intuitive Σ function developed by Runnels [Acta Cryst. (2017), A73, 87–92] is discussed.

Cited by 2 publications

References 8 publications

On three-dimensional misorientation spaces

On three-dimensional misorientation spaces

Point-Pattern Matching Technique for Local Structural Analysis in Condensed Matter

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