Am trying to calculate melting point of Silicon based on free energy methods in LAMMPS, I want some literature/theory for calculation of reference system free energy i.e. Einstein crystal for solids, Ideal gas for liquids. Also adiabatic switching procedure from ideal gas to liquid.
Dear Surya,
You might be looking for a study like this: Article Addressing the discrepancy of finding equilibrium melting po...
Also, this is another study where the authors used LAMMPS for mp determination of ionic liquids and Ar:
https://lwlin.me.berkeley.edu/me138/paperMD3.pdf
Hi
I'm used lammps code to calculate interference between nanopowder. I discovered the melting temperature by potential energy. So how to discover via diagram between potential energy and temperature, the curve will change route, and this change will be the transformation from solid state to liquid state which melting temperature.
Greetings
Dear Surya,
We did that some time ago in this paper
Article Atomistic molecular point of view for liquid lead and lithiu...
find more details in the references there, 30 and 31
[30] E. Ogando Arregui, M. Caro, A. Caro Phys. Rev. B, 66 (2002), p. 054201
[31] E.M. Lopasso, M. Caro, A. Caro, P.E.A. Turchi Phys. Rev. B, 68 (2003), p. 214205
best
A
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