[xcrysden] building an interfacial structure using xcrysden

[Tone Kokalj]

On Wed, 2013-01-02 at 13:51 -0700, Tram Bui wrote:
> Dear Xcrysden Users,
> 
>     I'm planning to build a structure that contain an interface of
> hzp-Zr [0001] and fcc-ZrH [111]. I want to run some calculations for
> this interfacial energy. However, I really don't know how to start. So
> I write to the forum hopefully getting some suggestions from anyone
> that has had experience building such interface through Xcrysden. 

xcrysden cannot build structures but merely visualizes them, unless you
have the CRYSTAL program, http://www.crystal.unito.it/ (in that case it
can use some of crystal functionality and offers some structure building
capability).

The main tips for the structure building would be the following:

1) one first need to well understand the structure of a given system

2) then a structure can be build by assembling bits together, say, one
by one; here some small user-built auxiliary scripts/programs can be
much beneficial (an example would be a simple script for building a
supercells).

In you particular case, the basic building block would be the two
hcp(0001) (A-B-A-B- stacking) and three fcc(111) layers (A-B-C-A-B-C-
stacking), which can be then "multiplied" to a particular supercell size
and stacked together. 

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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