BDA: A novel method for identifying defects in body-centered cubic crystals

Journal article
(Original article)


Publication Details

Author(s): Möller J, Bitzek E
Journal: MethodsX
Publication year: 2016
Volume: 3
Pages range: 279-288
ISSN: 2215-0161
Language: English


Abstract


The accurate and fast identification of crystallographic defects plays a key role for the analysis of atomistic simulation output data. For face-centered cubic (fcc) metals, most existing structure analysis tools allow for the direct distinction of common defects, such as stacking faults or certain low-index surfaces. For body-centered cubic (bcc) metals, on the other hand, a robust way to identify such defects is currently not easily available. We therefore introduce a new method for analyzing atomistic configurations of bcc metals, the BCC Defect Analysis (BDA). It uses existing structure analysis algorithms and combines their results to uniquely distinguish between typical defects in bcc metals. In essence, the BDA method offers the following features: Identification of typical defect structures in bcc metals. Reduction of erroneously identified defects by iterative comparison to the defects in the atom's neighborhood. Availability as ready-to-use Python script for the widespread visualization tool OVITO [http://ovito.org].



FAU Authors / FAU Editors

Bitzek, Erik Prof. Dr.-Ing.
Professur für Werkstoffwissenschaften (Simulation und Werkstoffeigenschaften)
Möller, Johannes
Professur für Werkstoffwissenschaften (Simulation und Werkstoffeigenschaften)


Additional Organisation
Graduiertenkolleg 1896/2 In situ Mikroskopie mit Elektronen, Röntgenstrahlen und Rastersonden
Exzellenz-Cluster Engineering of Advanced Materials
Interdisziplinäres Zentrum, Center for Nanoanalysis and Electron Microscopy (CENEM)


Research Fields

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Möller, J., & Bitzek, E. (2016). BDA: A novel method for identifying defects in body-centered cubic crystals. MethodsX, 3, 279-288. https://dx.doi.org/10.1016/j.mex.2016.03.013

MLA:
Möller, Johannes, and Erik Bitzek. "BDA: A novel method for identifying defects in body-centered cubic crystals." MethodsX 3 (2016): 279-288.

BibTeX: 

Last updated on 2019-03-06 at 16:33