[Pw_forum] R: Amorphous Solid

[layla martin]

Search for old walter kob papers, or old alfredo pasquarello papers.

Cheers

Layla

----- Messaggio originale -----
Da: "Sarah Alpine" <sarahalpine1 at gmail.com>
Inviato: ‎24/‎02/‎2016 22:10
A: "PWSCF Forum" <pw_forum at pwscf.org>
Oggetto: Re: [Pw_forum] Amorphous Solid

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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