[ase-users] nanoparticle out of multi element compounds

[zarrini at staff.uni-marburg.de]

Dear Christopher and Leon,

Thank you for your nice scripts. They work well, nevertheless, I was  
wondering how the surface energy of each face of crystal plays role in  
the final structure of the nanoparticles generated here by these  
scripts? in another word, how one would make bridge over the  
nanoparticles generated here by these scripts (after relaxation) and  
what is offered by wulff construction?

Best regards,

Salman


Quoting Christopher Wright <cjwright4242 at gmail.com>:

> You could take the unit cell of the material you want to make into a
> nanoparticle, repeat it a bunch of times and then delete the atoms you
> don’t need.
> For a spherical particle this might look like
>
> import ase.io as aseioimport numpy as np
> def build_sphere_np(file_name, radius):
>     """
>     Build a spherical nanoparticle
>     :param file_name: ASE loadable atomic positions
>     :param radius: Radius of particle in Angstroms
>     :return:
>     """
>     atoms = aseio.read(file_name)
>     cell_dist = atoms.get_cell()
>     multiple = np.ceil(2 * radius / cell_dist.diagonal()).astype(int)
>     atoms = atoms.repeat(multiple)
>     com = atoms.get_center_of_mass()
>     atoms.translate(-com)
>     del atoms[[atom.index for atom in atoms
>                if np.sqrt(np.dot(atom.position, atom.position)) >=
>                np.sqrt(radius ** 2)]]
>     atoms.center()
>     atoms.set_pbc((False, False, False))
>     return atoms
>
> ​
>
> On Mon, Aug 24, 2015 at 5:51 PM, <zarrini at staff.uni-marburg.de> wrote:
>
>>
>> Dear ASE users,
>>
>> The ASE "nanoparticle module" is just able to generate nanoparticle out of
>> a bulk single element compounds like FCC \ce{Ni}, ..., however, I would be
>> so appreciated if anybody pointed out how to generate nanoparticle (POSCAR)
>> out of a bulk of multi element compounds, like "\ce{A3B}" for instance.
>>
>> Cheers,
>>
>> Zarrini
>>
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