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stacking_faults [2016/10/04 08:14]
johnsoevans
stacking_faults [2020/07/16 11:29] (current)
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 ====== Stacking Faults ====== ====== 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.+Topas v5 and v6 include a number of options for including stacking faults using a supercell approach. ​ In particularv6 contains significant speed ups.  These include use of an intelligeng peak buffer; a process ​which allow the rapid averaging of hundreds of individual supercells; a smoothing technique ​to approximate supercells 10-20 times larger than those used; and efficient algorithms for generating ​stacking ​sequences.  ​There'​s a speed gain of several thousand over a conventional Rietveld approach. ​ The language for describing supercells is deliberately similar to that used in DIFFaX. 
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 +Details are in the manual and in the the publications below. ​ There'​s also an [[http://​community.dur.ac.uk/​john.evans/​topas_workshop/​tutorial_stacking_faults.htm|online tutorial]] featuring some of the examples from the Topas User Meeting in Bari.  It is available [[http://​community.dur.ac.uk/​john.evans/​topas_workshop/​tutorial_stacking_faults.htm|here]]. ​ You'll be able to get simple one or two parameter fits to data like: 
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 +{{:​stacking.jpg?​direct&​400|}}
  
 You might also be interested in the following papers: You might also be interested in the following papers:
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 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. [[http://​dx.doi.org/​10.1107/​S1600576716013066|doi]] 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. [[http://​dx.doi.org/​10.1107/​S1600576716013066|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.[[http://​pubs.acs.org/​doi/​abs/​10.1021/​acs.chemmater.6b00924|External Link]] +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.[[http://​pubs.acs.org/​doi/​abs/​10.1021/​acs.chemmater.6b00924|Link]]
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-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).[[http://​scripts.iucr.org/​cgi-bin/​paper?​po5043|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).[[http://​scripts.iucr.org/​cgi-bin/​paper?​po5043|Link]]
  
  

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