I am looking for a code or software that can be used for generating atomic structures of poly-crystalline samples using Voronoi Tessellation. Can anyone help me with this?
I intend to create atomic structures for poly-crystalline ceramics (like NbC or TiN).
Thanks.
Dear Iman,
You may find useful the algorithm described in the following paper:
Barber C, Dobkin D, Huhdanpaa H. The Quickhull algorithm for convex hulls. ACM Transactions on Mathematical Software, 1996, 22(4): 469-483.
and the related website: http://www.qhull.org
Dear Iman Salehinia , in one of my data sets you will find a Fortran code for 2D and 3D Voronoi tessellation as well as simple MD code which I used for my first atomic cutting simulations that uses a specific, simple orientation. For the Voronoi grain structure you will have to Combine the codes by using arbitrary grain structure orientations for all the granular regions (e.g. use a random no. Generator (also in the MD code) and apply it for the angular grain orientation). Using such an artificial, static Atom Distribution, you Need to relax the structure at the begining of the MD Simulation carefully; also try different distributions rsulting from different random starting numbers).
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