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Re: [lammps-users] question about melting point
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Re: [lammps-users] question about melting point

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 27 Apr 2018 10:00:16 -0400

On Fri, Apr 27, 2018 at 9:20 AM, ehsan gowdini <ehsangowdini@...24...> wrote:
> Dear all friend

> the gold structure is FCC and it has 256 atom
> after run I draw potential energy v.s temperature curve but I see no
> any jump in curve that show transition phase

yes, because you are not accounting for finite size effects and the
fact, that melting is an activated process. the method you are trying
to use is seriously flawed. it only works in the macroscopic world
(and even there, you'll have to account for hysteresis effects in some

> I search in mailing list but i no find any thing

> what is your suggestion?

search again! and search smarter!!
the topic of determining the melting point of materials from MD
simulations has been discussed repeatedly on this very list and it
also has been explained that coexistence simulations are the proper
way to determine phase transition conditions on the atomic scale.


> best
> Ehsan
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.