[Pw_forum] Amorphous Solid

[Layla Martin-Samos]

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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