[Pw_forum] Amorphous Solid

[Sarah Alpine]

Thanks, Jess!

On Thu, Feb 25, 2016 at 12:52 AM, Jess Wellendorff <
jess.wellendorff at quantumwise.com> wrote:

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