[ase-users] Formation of Ni/Au alloy

[Tristan Maxson]

​The only thing I saw wrong with your script originally was that you didn't
give it a vacuum.  If you want to align the gold layer over the nickle,
translate it before you start (optionally I think if you flip the order of
gold and nickle it will work out because of FCC structures).  I also notice
you are not giving a lattice constant, you might want to consider
calculating your own if this is for any form of serious work.

I made a small edit and reattached the script, feel free to ask if you have
any other questions but I really do recommend doing it as previously
suggested in your case.

Thank you,
Tristan Maxson​


On Fri, Jun 16, 2017 at 2:56 PM, Peterson, Andrew via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> I may not understand what you are trying to do, but I would probably just
> make a four-layer-deep slab of Ni and change the top layer's symbols to Au.
> E.g.,
>
> from ase.build import fcc111
>
> slab = fcc111('Ni', size=(2, 2, 4), vacuum=6.)for atom in slab:
>     if atom.tag == 1:
>         atom.symbol = 'Au'
>
> ​This puts the Au atoms where the top layer of Ni was. If you want each Au
> atom directly over the Ni atom in the next layer, you can add some
> translate commands; e.g.,
>
> from ase.build import fcc111
>
> slab = fcc111('Ni', size=(2, 2, 4), vacuum=6.)
> translate_x = slab[11].x - slab[15].x
> translate_y = slab[11].y - slab[15].y
> for atom in slab:
>     if atom.tag == 1:
>         atom.symbol = 'Au'
>         atom.x += translate_x
>         atom.y += translate_y
>
> ​
> But maybe stack does something else I'm not aware of...
>
> Andy
>
>
>
>
>
>
> On Fri, Jun 16, 2017 at 1:01 PM, Punit Kumar via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
>
>> Hello ase users
>>
>> I am trying to make Ni/Au alloy by stacking a single layer of gold fcc111
>> of 2x2 atoms over a 2x2x3 Ni fcc111 slab. The code which I am using is
>> attached below.
>> The problem which I am facing is that the structure of the alloy is not
>> appropriate as the gold layer is not perfectly aligned over the Ni slab.
>> When I used a distance of 5(in script file) between gold layer and Ni slab,
>> the gold layer comes out of cell while Ni slab remains in the cell. While
>> when distance is 3 the alloy structure is totally a mess. What all I want
>> is to make an alloy structure with gold layer exactly align over Ni slab.
>> What and how parameters with in stack function I have to set so that I get
>> an alloy with gold atoms align over ni slab. Since there is no such
>> tutorial is given in ase website it becomes difficult for me to tackle this
>> problem. Any help is very useful for me.
>>
>> Thank You
>>
>> Punit
>>
>> IIT Bombay
>>
>> _______________________________________________
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>> ase-users at listserv.fysik.dtu.dk
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>>
>
>
>
> --
> Andrew Peterson
> Assistant Professor
> Brown University School of Engineering
> Barus & Holley 247
> 184 Hope Street
> Providence, RI 02912
> (401) 863-2153
> http://brown.edu/go/catalyst
>
> _______________________________________________
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