Subject: Re: XRD patern simulation software
From: Daniel F Schmidt
Date: Sat, 16 Nov 1996 18:36:16 -0500
Excerpts from netnews.sci.techniques.xtallography: 16-Nov-96 XRD patern
simulation software by Richard Rateick, Jr.@mic
> Is there a PC based software package available that will calculate a
> powder diffraction patern given the space group, lattice parameters and
> atomic arangement (basis group)?
Take a look at this web site:
http://neon.mems.cmu.edu/degraef.html
One of the professors in my (primary) department here has been
working on just such a thing for the Mac for quite some time; he has
both working 2-D and 3-D simulators, though I'm not sure the 3-D one os
being made available yet. They're very well done; in fact, the graphics
on the 3-D one are gorgeous. Unfortunately, they don't have a PC
version as of yet, but since the 2-D one was written in cT, it shouldn't
be too difficult. The 3-D one was almost all C/C++ code, so I'm not
sure if he'll br able to port it to PC or not. Anyway, take a look at
the page and the software, if you wish, and feel free to contact
professor De Graef; as it say, they want feedback; if you don't get an
immediate response, don't worry too much. He's been out recently due to
a back injury...
Hope this helps; if you have any more questions, feel free to ask -
I'll do what I can.
I)aniel Schmidt
dscv@andrew.cmu.edu
http://www.contrib.andrew.cmu.edu/usr/dscv/HAL9000.html
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CMU Buckyball Project
Materials Science Department/Chemistry Department
Carnegie Mellon University
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[Opinions expressed are my own exclusively]
