Commit 0da506ee authored by Alexander Stukowski's avatar Alexander Stukowski

Small change to the point defect analysis docs

parent 7f4ba767
Pipeline #25736892 failed with stage
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<para>
Unlike the Wigner-Seitz cell method, the defect analysis modifier does not require an explicit
reference configuration of the ideal crystal to identify point defects. It rather constructs an ad-hoc local mapping of the
input atoms to a virtual lattice automatically to determine whether some atoms are missing (=vacancies) or
input atoms to a virtual lattice to determine whether some atoms are missing (=vacancies) or
exceed the normal count (=interstitials) within a defective crystal region.
</para>
<para>
Since the algorithm determines the reference lattice on the fly and locally, it can handle elastic
deformations, thermal lattice expansions, crystal displacements or rotations gracefully without producing any artifacts like the Wigner-Seitz method does.
Agglomerations of point defects are automatically subsumed into defect <emphasis>clusters</emphasis>,
and the algorithm generates a surface mesh representation of the geometric shape of such clusters.
The modifier outputs a list with all identified defects, their size, type and position and makes this information
deformations, thermal lattice expansions, crystal displacements or rotations gracefully without producing any artifacts like the Wigner-Seitz
method typically does in such situations.
Agglomerations of point defects are automatically subsumed into <emphasis>clusters</emphasis>,
and the algorithm generates a surface mesh representation of the geometric shape of these clusters.
The modifier outputs the list of all identified defects, their size, type and position and makes this information
available for further analysis and visualization. Furthermore, aggregate
numbers of the identified defects of each type are reported by the modifier.
</para>
<para>
The following table presents three different visualizations of the point defects found in a bcc Fe crystal
The following table presents three different visualizations of typical point defects found in a bcc crystal
in a collision cascade MD simulation. Common neighbor analysis filtering can identify atoms that are part of
crystal defects, but this method is no capable of determining the type (vacancy or interstitial) of a defect.
The Wigner-Seitz cell method allows to identify the type of individual defect sites (blue=vacancy, red=interstitial)
but yields no information about the clustering of point defects and the geometric shape of these defect clusters.
crystal defects, but this approach is insufficient to determine the type (vacancy or interstitial) of defects.
The Wigner-Seitz cell method allows to identify and classify individual defect sites (blue=vacancy, red=interstitial)
but yields no information about the clustering of point defects or the geometric shape of these defect clusters.
The point-defect analysis modifier, on the other hand, can be used to determine the size and shape of defects
clusters and reliably determines the number of missing atoms in vacancy defects and the number of excess atoms
in interstitial defects of any size.
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