[RMCProfile-users] Creating starting models
philipp.hans at tuwien.ac.at
Thu May 26 20:42:17 BST 2016
Since longer, I'm keeping myself busy with substances that consist partly
or fully of amorphous SiO2 or modifications of it for my dissertation.
In the last time we tried to get some starting structures for
rmc-calculations. We tried to distribute Si-Atoms and O-Atoms in space and
afterwards loop over the system to get bonding angles correct. I also have
other ideas but still have to think how to implement them.
Anyway, the supercells we created till now are lacking e.g. homogeneous
density. So we didn't even start a potentially following
bond-switching-algorithm to get the structure more and more randomised.
I don't know if those procedures are kept secret or if I simply did a too
bad search in literature - I didn't find much. There are some programs one
could buy that are said of being able to solve the task using e.g.
molecular dynamics. But majoritarily they seem sort of expensive or
unpriced. So I hoped that I would be able to do it myself.
Does someone of you want to talk with me about this interesting topic or
can give me a hint to adequate literature? - I would be happy about this.
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