[ADF-LIST] stability of structure through RDF

Hajra Kanwal . 16341510-015 at uog.edu.pk
Tue Jun 2 19:17:47 CEST 2020

Dear Pascal,
Thank you so much for your response, it helps me confirm what i had
understood.

kind regards
hajra

On Tue, Jun 2, 2020 at 8:24 PM Pascal Brault <pascal.brault at univ-orleans.fr>
wrote:

> 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> 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> 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> 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> 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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