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Stacking Faults

Topas v5 and v6 include a number of options for including stacking faults using a supercell approach. In particular v6 contains significant speed ups which allow the rapid averaging of hundreds of individual supercells to simulate stacking faults. Details are in the manual and in the the publications below. There's also an online tutorial featuring some of the examples from the Topas User Meeting in Bari.

You might also be interested in the following papers:

Coelho, Alan A., J. S. O. Evans, and J. W. Lewis. “Averaging the intensity of many-layered structures for accurate stacking-fault analysis using Rietveld refinement.” Journal of Applied Crystallography 49, no. 5 (2016): 1740-1749. doi

Ainsworth, Chris M., James W. Lewis, Chun-Hai Wang, Alan A. Coelho, Hannah E. Johnston, Helen EA Brand, and John SO Evans. “3D Transition Metal Ordering and Rietveld Stacking Fault Quantification in the New Oxychalcogenides La2O2Cu2–4 x Cd2 x Se2.” Chemistry of Materials 28, no. 9 (2016): 3184-3195.External Link

Bette, Sebastian, Robert E. Dinnebier, and Daniela Freyer. “Structure solution and refinement of stacking-faulted NiCl (OH).” Journal of Applied Crystallography 48, no. 6 (2015).External Link


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