The ABINIT Users Mailing List ( CLOSED )

["Razvan Caracas" <r.caracas@gl.ciw.edu>]

Dear PAscal,

Following on Xavier's answer, you find something about charge
distributions and AIM in solids, if you look for "Gibbs" in Physics and
Chemistry of Minerals:

"   Physics and Chemistry of Minerals
Publisher: Springer-Verlag GmbH
Issue:  Volume 30, Number 5
Date:  June 2003
Pages: 305 - 316
The electron localization function: a tool for locating favorable proton
docking sites in the silica polymorphs
G. V. Gibbs A1, D. F. Cox A2, M.B. Boisen Jr. A3, R. T. Downs A4, N. L.
Ross A1 "

"   Physics and Chemistry of Minerals
Publisher: Springer-Verlag GmbH
Issue:  Volume 29, Number 5
Date:  June 2002
Pages: 369 - 385
A comparison of procrystal and ab initio model representations of the
electron-density distributions of minerals
R. T. Downs A1, G. V. Gibbs A2, M. B. Boisen Jr A3, K. M. Rosso A4 "

etc.

Also, you could look in "Chemical bonding in crystals: new directions" by
M. CAtti in Z. fur Kristall.:
http://www.extenza-eps.com/OLD/doi/abs/10.1524/zkri.220.5.399.65073

Good luck,
Razvan

> Dear Pascal,
>
> On 23 Nov 2005, at 16:39, pascal.aubertin@insa-lyon.fr wrote:
>
>> Hi all,
>>
>> I'm not a physicist nor a chemist, but I think I'll have to use
>> abinit for my studies. In fact, my PhD is about fracture and
>> debonding in metals (i'm in mechanics). For the moment, one
>> question, Do some people here know if abinit and particularly AIM
>> are well suited for the study of debonding ? I saw there is no
>> tutorial for the moment about AIM, but it looks quite interesting...
>
> There is a AIM help file http://www.abinit.org/Infos_v4.6/
> aim_help.html .
>
> I am pretty sure there exists some chemist literature about the
> significance of critical points, and likely
> their behavior when a bond is broken. I am not aware of  a similar study
> in the solid state physics community (but I did not made a search).
> One can imagine a tool based
> on the study of the critical points (or other topological
> indicators), to understand better fracture...
> Interesting,
> Xavier
>


-- 
===============================================
Dr. Razvan Caracas
PostDoctoral Fellow
Carnegie Institution of Washington,
Geophysical Laboratory,
5251 Broad Branch Rd. N.W.,
Washington DC 20015, USA
tel: 1-202-478-8945; fax: 1-202-478-8901
http://www.gl.ciw.edu/~r.caracas