From owner-chemistry@ccl.net Tue Sep 27 10:24:34 2005
From: "CCL" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: Crystal Morphology Software
Message-Id: <-29325-050927102212-16497-FkCz/tYjyjhwyw8TFGyrIg*o*server.ccl.net>
X-Original-From: Aaron Deskins <ndeskins*o*purdue.edu>
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Date: Tue, 27 Sep 2005 09:22:07 -0500
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Sent to CCL by: Aaron Deskins [ndeskins*o*purdue.edu]

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Hello fellow CCL'ers,
   I work on modelling surfaces using periodic DFT. I have been thinking 
of crystal morphology and its relationship to surface area stability. 
There is a recent paper (Journal of Catalysis 222(2004) 152-166) that 
calculates some crystal shapes and has some nice pictures of the work. 
The idea is that the crystal tends to minimize the overall surface 
energy, and that the Gibbs-Curie-Wulff law can tell you the crystal 
morphology. Unfortunately the details of finding the crystal shape are 
left out of the paper.
   Is there software (hopefully free) that can be used to calculate the 
crystal shape/morphology from the surface energy of different surfaces? 
I can calculate the surface energy using my DFT code, and it would be 
nice to know the relative frequency of the different surfaces based on 
the energy calculations.

Thank you,

Aaron Deskins
Chemical Engineering
Purdue University