ICDD PDF-4+ 2012 Instructions

Back in the ‘Results’ child window, I click in to the ‘Results’ menu and then ‘Graph Fields…’.
On the X-­‐axis, I select ‘Atomic%’ from the drop down menu, and then set the Element to ‘K’.
For the y-­‐axis, I select ‘AuthCell Vol’. Then I click ‘Create Graph’. A graph appears in a new
child window, and it is apparent that there are a couple of weird outliers in the data. I hold
the left-­‐mouse button to drag a box around the data of actual interest to me, which then
appears zoomed in:
From these data, it is apparent that, for this solid solution series, the lattice parameter
increases linear with K content in accordance with Vegard’s Law! Clicking on any of the data
points will open up the PDF card for that specific entry. Clicking ‘File’, then ‘Save’ allows you
to save in *.jpg format, or as a *.csv file for further analysis in e.g. Excel.
There are further examples of this process on the ICDD’s tutorial website, which can be
accessed via the software’s help menu. Of particular relevance are the tutorials on Data
Mining – Nonstoichiometric Oxides and Data Mining – Solid Solution. There are a lot of
potential pitfalls with this sort of analysis, which are well covered in these online resources.