2018
DOI: 10.1016/j.actamat.2018.09.011
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Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques

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Cited by 35 publications
(38 citation statements)
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“…In other words, the range of LAEs provided by a sufficiently large and diverse sample of GB structures (92 in our case) is expected to encompass those encountered in GBs with other misorientations, higher complexity or lower symmetry. This result is consistent with Priedman et al's observation that different GBs consist of similar structural building blocks or motifs 41 . Consequently, similar to Rosenbrock et al's 38 findings for GB energies and mobilities, the properties and behaviour of individual GBs of MgO can be expected to depend on the relative numbers of each type of LAE of which they are composed.…”
Section: Resultssupporting
confidence: 92%
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“…In other words, the range of LAEs provided by a sufficiently large and diverse sample of GB structures (92 in our case) is expected to encompass those encountered in GBs with other misorientations, higher complexity or lower symmetry. This result is consistent with Priedman et al's observation that different GBs consist of similar structural building blocks or motifs 41 . Consequently, similar to Rosenbrock et al's 38 findings for GB energies and mobilities, the properties and behaviour of individual GBs of MgO can be expected to depend on the relative numbers of each type of LAE of which they are composed.…”
Section: Resultssupporting
confidence: 92%
“…Compiling SOAP vectors of atoms in the GB model into a matrix known as the local environment representation allows each particular GB structure to be described quantitatively and uniquely 38,41 . One of the advantages of the SOAP descriptor is that it also makes it possible to compare LAEs quantitatively, so that a dissimilarity (or, conversely, similarity) metric can be defined between two atoms 33 which varies smoothly with a change in neighbouring atom positions 38 .…”
Section: Discussionmentioning
confidence: 99%
“…To adequately analyze the local atomic structure of defects, such as GBs, a method is needed that can classify atoms without a priori knowledge of the structures present (i.e., without reliance on a small precomputed list of known structures). Several recent publications have presented methods to identify arbitrary local environments (Bartók et al, 2013;Banadaki and Patala, 2017;Reinhart et al, 2017;Rosenbrock et al, 2017;Priedeman et al, 2018), and a brief description of each is given here. Bartók et al (2013) developed an atomic structure descriptor based on the superposition of Gaussian kernels centered at atomic positions, referred to as the SOAP kernel/descriptor.…”
Section: Identification Of Non-crystalline Atomic Environmentsmentioning
confidence: 99%
“…SOAP is unique in that it is a continuous descriptor (making it robust against small changes in atomic positions) unlike most other descriptors that are discrete in nature. SOAP has recently been applied to characterize GBs by Rosenbrock et al (2017) and Priedeman et al (2018). Banadaki and Patala (2017) presented the polyhedral unit model, which compares the neighborhood around voids in atomic structures (at which vertices in the Voronoi tessellation are centered) against an exhaustive library of configurations of close-packed spheres for up to 12 spheres.…”
Section: Identification Of Non-crystalline Atomic Environmentsmentioning
confidence: 99%
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