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stacking_faults [2016/10/05 13:46]
johnsoevans
stacking_faults [2020/07/16 11:29] (current)
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 Topas v5 and v6 include a number of options for including stacking faults using a supercell approach. ​ In particular, v6 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. Topas v5 and v6 include a number of options for including stacking faults using a supercell approach. ​ In particular, v6 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.
  
-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]].+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: 
 + 
 +{{:​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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 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]] 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]]
  
-{{ :​stacking.jpg?​direct&​400 |}} 
  

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