The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

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