ICDD PDF-4+ 2012 Instructions

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Example 4: Data Mining The PDF-‐4+ 2011 software allows for some interesting and potentially useful data mining applications. As an example of the sort of thing that is possible, let us consider a study of the NaCl-‐KCl solid solution series, Na1-‐xKxCl. One thing we know about solid solutions is that they often follow Vegard’s Law, i.e. that the lattice parameters show a linear variation with composition. There are a lot of entries in the PDF-‐4+ 2011 database that would be relevant to this study, which will all have relevant lattice parameters listed… but how can we mine this data? Let us first set up our search filters. I’m only interested in good quality data collected at ambient conditions. I don’t want any high temperature/pressure data! I therefore set up the following filters on the Subfiles/Database Filters tab: - those cards not deleted by ticking the ‘not’ tickbox, and then clicking ‘Deleted’ - those datasets collected under ambient conditions - those cards of ‘Star’, ‘Rietveld’ and ‘Indexed’ quality marks (using shift key and click to multi-‐select)
Next, I select the elements of interest by going to the ‘Periodic Table’ tab, and the ‘Yes/No/Maybe’ subtab. I ‘Set Unselected to ‘No’’ and then single-‐click ‘Na’ and ‘K’ to add them to the Maybe list; I double-‐click ‘Cl’ to add it to the ‘Yes’ list. Finally, as I don’t want to find Cl on its own, but only in combination with either Na or K, I go to the Elements tab and under ‘Number of Elements (#El’s) I select 2 and 3, again using shift key and click to multi-‐select. When I click Search, a ‘Results’ child window appears listing all of the appropriate KCl, NaCl and Na1-‐xKxCl database entries. I want to do some advanced stuff here, so I click ‘Edit’ and then ‘Preferences’. Because I want to look at how the lattice parameters vary with composition in these results, I need to add two ‘fields’ from the available fields list to the selected fields list: ‘Atomic%’ and ‘AuthCell Vol’ for the composition and cell volume parameters, respectively. ‘Atomic%’ is listed under ‘+Elements’, while the cell parameters options are listed under ‘+Structures’. To add them to my Selected Fields list, I simply find and highlight them, then click the big blue ‘>’ button, then click OK when done.
Page 1 and 2: ICDD PDF-‐4+ and SIeve+ Softwar
Page 3 and 4: Setting up your data The first thin
Page 5 and 6: Searching the Database The database
Page 7 and 8: Starting SIeve+ and loading your da
Page 9 and 10: your sample. The software will then
Page 11 and 12: Common problems ‘I have found a c
Page 13 and 14: It can immediately be seen that the
Page 15 and 16: Example 2: Nb,Cu-‐doped Titaniu
Page 17 and 18: slightly different composition (whi
Page 19: By also accepting the Si card, SIev
Page 23 and 24: Further Reading The ICDD software h
Page 25 and 26: Appendix 2: Quality Marks The edito

ICDD PDF-4+ 2012 Instructions

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