[ase-users] [gpaw-users] ASE: Wulff Construction

[-]

Andrey, what surface energy values did you get? On what level of theory did
you calculate them? Which version of ASE do you use? What energy values
does "ASE GUI applies by default" in your case?

According to the tip in ASE GUI, the surface energies are specified as
energy per area, NOT per atom. For the Wulff construction rule only
relative energy values mater. So you can specify values in eV/Å**2 or
mJ/m**2 or anything. It also could be energy per atom, but appropriate
multipliers should be applied for different faces.

According to ASE GUI source, by default 1.0 is used as surface energy for
all faces. It is nailed in source and seems to be arbitrary.

You can find a set of surface energies for Al, Ni, Cu, Rh, Pd, Ag, Ir, Pt,
and Au, relaxed and unrelaxed, for 100,111,110 faces in
caltechASCI/2000.003 here:
http://csdrm.caltech.edu/publications/cit-asci-tr/cit-asci-tr003.pdf

Anyway, do not take the Wulff rule too serious =)


--
Dr. Pavel V. Stishenko
Omsk Sate Technical University



On 31 March 2015 at 12:48, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk> wrote:

>  Hi,
>
> is anybody familiar with Wulff construction?
> It seems completely missing from the ASE documentation and tests are
> missing.
> This post belongs really to ase-users.
>
> Best regards,
>
> Marcin
>
> On 03/06/2015 10:44 AM, Bazhenov, Andrey wrote:
>
>  Hello,
>
> I have recently begun to familiarize myself to the Wulff construction. In
> ase.cluster.wulff, I have found a function wulff_construction. The same
> function is used by ASE GUI when selecting Setup >> Nanoparticle.
>
> The surface energies that I have calculated for Rh and Pt metals differ
> dramatically (by a factor of 5-10) from those which ASE GUI applies by
> default (when I click "Get Structure" in the Nanoparticle window).
>
> What are the units of surface energies passed on to the wulff_construction
> function? I presumed they must have been eV/Å**2. Where does ASE GUI take
> the preset surface energies from?
>
>   Yours sincerely,
>
>
> Andrey S. Bazhenov (PhD)
> Postdoctoral Researcher
>
> Nanoscience Centre
> University of Jyväskylä
> Faculty of Mathematics and Science
> Department of Chemistry
> P.O. Box 35 | FI-40014 | Jyväskylä, FI
>
>
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