[Pw_forum] Amorphous Solid

[Jess Wellendorff]

Link to a more recent version of the QuantumWise tutorial: 
http://docs.quantumwise.com/tutorials/amorphous_structures.html

-- 
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3
Postbox 4
DK-2100 Copenhagen
Denmark

web:   www.quantumwise.com
email: jess.wellendorff at quantumwise.com
--


On 02/25/2016 04:34 AM, Sarah Alpine wrote:
> Great, thanks very much Layla and Alan!
>
> On Wed, Feb 24, 2016 at 1:43 PM, Alan J. R. Ambrozio <ambrozio at mit.edu 
> <mailto:ambrozio at mit.edu>> wrote:
>
>     Hi Sarah,
>
>     You can do it using Lammps or Quantum Wise. Quantum Wise has this
>     example using cristobalite. The tutorial is here
>     http://quantumwise.com/publications/tutorials/item/845-generating-amorphous-structures
>
>
>     You can try the trial license. ;)
>
>     cheers
>     Alan
>
>     2016-02-24 18:09 GMT-03:00 Sarah Alpine <sarahalpine1 at gmail.com
>     <mailto:sarahalpine1 at gmail.com>>:
>
>         Thanks for your response, Layla. I don't know about this
>         process; can you please direct me to an example or some
>         literature that would describe it in detail? Is there QE code
>         anywhere that I can reference?
>         Thanks!
>
>         On Wed, Feb 24, 2016 at 12:23 PM, Layla Martin-Samos
>         <lmartinsamos at gmail.com <mailto:lmartinsamos at gmail.com>> wrote:
>
>             Dear Sarah, you can also use a cristobalite supercell and
>             make molecular dynamics at high temperature to obtain a
>             liquid and then quench it.
>
>             cheers
>
>             Layla
>
>             2016-02-24 20:46 GMT+01:00 Sarah Alpine
>             <sarahalpine1 at gmail.com <mailto:sarahalpine1 at gmail.com>>:
>
>                 Dear All,
>                      I am trying to simulate amorphous SiO2. If I am
>                 correct, it structures as tetrahedral arrangements
>                 wherein all the tetrahedra are connected, but have
>                 random orientations. So, what I am envisioning to do
>                 is create a supercell of about 20 tetrahedra, and
>                 orient these 20 based on a Monte Carlo method. Is this
>                 the correct way to simulate the amorphous SiO2? And if
>                 it is, are there any suggestions for how to use a
>                 Monte Carlo method to find the atomic positions?
>                 I'd appreciate any feed back.
>                 Thanks,
>                 Sarah
>
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>
>     -- 
>     Alan J. R. Ambrozio
>     Visitant PhD student
>     Room E19-722
>     Massachusetts Institute of Technology
>     857 316-8562
>
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