[ADF-LIST] stability of structure through RDF

Pascal Brault pascal.brault at univ-orleans.fr
Tue Jun 2 17:14:23 CEST 2020

You can couple this with RMS calculation against temperature and when there is an abrupt increase of the RMS it corresponds to an solid liquid transition.
You can go through the attached article which provide some methology on this.
Best
PAscal

Pascal Brault
DR CNRS
Chargé de mission INSIS Energie
Chercheur au GREMI UMR7344
CNRS-Université d'Orléans


> Le 2 juin 2020 à 16:25, Hajra Kanwal . <16341510-015 at uog.edu.pk> a écrit :
> 
> but the peaks aren't much different from each other so at which temperature we can say that our structure has converted to liquid?
> 
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> On Tue, Jun 2, 2020 at 5:09 PM Pascal Brault <pascal.brault at univ-orleans.fr <mailto:pascal.brault at univ-orleans.fr>> wrote:
> Hi
> The two peaks are very boad and span a quite broad distance range.
> See picture below for liquid Argon
> 
> Best
> PAscal
> 
> Pascal Brault
> DR CNRS
> Chargé de mission INSIS Energie
> Chercheur au GREMI UMR7344
> CNRS-Université d'Orléans
> 
> 
>> Le 1 juin 2020 à 13:34, Hajra Kanwal . <16341510-015 at uog.edu.pk <mailto:16341510-015 at uog.edu.pk>> a écrit :
>> 
>> How can we say that our structure has become liquid?
>> 
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>> On Sun, May 31, 2020 at 11:33 PM Pascal Brault <pascal.brault at univ-orleans.fr <mailto:pascal.brault at univ-orleans.fr>> wrote:
>> Hi
>> This RDF looks like a liquid stae.
>> Best
>> Pascal
>> 
>> Pascal Brault
>> DR CNRS
>> GREMI UMR7344
>> CNRS-Université d’Orléans
>> 
>> Le 31 mai 2020 à 14:39, Hajra Kanwal . <16341510-015 at uog.edu.pk <mailto:16341510-015 at uog.edu.pk>> a écrit :
>> 
>> 
>> Dear SCM users,
>> if we are studying structural stability of 2D materials through radial distribution peaks by varying temperature so we come to knoe=w that at which temperature (maximum) this structure would be stable, when RDF peaks will completely diminishes and we get almost a straight line? for example i am sending the aluminene structure at 3000k but at which temperature we should stop doing further calculations or stop increasing temperature? because the structure I attached below at 3000k is not much different from the structure at 2000k or 1500k.
>> 
>> regards
>> hajra
>> 
>> 
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>> <aluminene 3000k.PNG>
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