[Pw_forum] Amorphous Solid

[Sarah Alpine]

Great, thanks very much Layla and Alan!

On Wed, Feb 24, 2016 at 1:43 PM, Alan J. R. Ambrozio <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>:
>
>> 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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>
>
>
> --
> Alan J. R. Ambrozio
> Visitant PhD student
> Room E19-722
> Massachusetts Institute of Technology
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>
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