Dear Qingying and Anatoly,
thank you very much for your quick help!
It is very much appreciated.
With kind regards
Felix
On 23/06/2017 22:57, Anatoly Frenkel wrote:
... and if the random alloy is a nanoparticle, the equations are
modified (they will be the same as in Qingying's email in
Dear all,
I am fitting a Pt9Co1 foil sample.
I assume the sample to be basically fcc platinum with every 10th atom
randomly replaced by cobalt.
Here are the assumptions I make:
1. every atom has 12 nearest neighbors
2. every Pt atom has (on average) 10.7 Pt nearest neighbors and 1.3 Co
Dear Bruce,
thank you very much for your quick and thorough answer.
I used to do I/V-LEED to do structural characterization of surfaces and
there it was pretty common to get stuck in local minima. So my fear was
that this negative R-factor corresponds to a local minimum and that
there is
Dear all,
as I got no reply, I did embark on this little automation quest by
myself, as announced.
I used AutoHotkey to write a script that operates on Artemis by sending
keystrokes and mousecommands. I will attach the the code to the end of
this mail so anyone interested can take a peek. I
Hi Felix,
Your assumptions are not correct because the model you use is not a
representative unit cluster model. Basically the following three equations
are always correct for foil:
NPt-Pt+NPt-Co=12
NCo-Co+NCo-Pt=12
NCo-Pt/NPt-Co=9
And the specific values for the coordination number can be
... and if the random alloy is a nanoparticle, the equations are modified
(they will be the same as in Qingying's email in the bulk alloy limit and
if the NPs are sufficiently large).
See here, Eq. (11), for more details:
Chem. Soc. Reviews *41*, 8163-8178 (2012)
