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Finally, since we will be making images from several different datasets, we need to define an image size that will remain constant. This displays a new dialog box, and you have the option to add frames to the animation from the current image displayed, the default option, or to browse for an image. An interesting exercise to try is to make the same sequence of frames but instead of displaying the atoms in polygon mode, choose to view them as displacement ellipsoids.
The animation viewed in XtalDraw is a simple process that shows bitmaps one after another in the window. At around 843 K, the symmetry of quartz changes from trigonal to hexagonal in what is known as a displacive phase transition in which no bonds are broken. There are 17 datasets of quartz from this paper, but we will only use a subset of them to illustrate the animation.


This option provides an interface to changing the number of atoms drawn with a single parameter.
XtalDraw chooses a default image size that depends upon cell parameters, so we will defeat this option by selecting our own size.
The ellipsoids enclose the region of space that has a certain probability of finding the atom as it vibrates to and fro with thermal motion. It is not something that can be ported to a web browser or to Powerpoint for a class or presentation. It tells you I got them from deviantart and it also tells you the name of the user who owns the photo.
As a function of temperature the ellipsoids will increase in size and the mechanism for the phase transition should become clearer.


So, in this final section of the discussion, a routine to produce these options will be described. A careful reading of Kihara's paper will provide an understanding of the crystallographic aspects of this interesting phase transition. The individual bitmaps shown in the XtalDraw animation are stored in the directory that you defined when you created the movie file.



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