[Pw_forum] Amorphous Solid

[Alan J. R. Ambrozio]

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>:

> 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> 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>:
>>
>>> 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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>>
>>
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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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