Hello Everyone,
I'm trying to predict the Melting Curve of a high entropy alloy (HEA's) using the Z method Classical Molecular Dynamics Implemented in LAMMPS MD package.
I need advice from someone who has done melting properties prediction, on how to formulate the input script of LAMMPS and get the Z curve in this method. I have tried so many ways and ensembles to do equilibration then the NVE Z method Simulation, still didn't get the exact Z curve described in the literature.
Also check https://www.researchgate.net/publication/303963770_Z_method_calculations_to_determine_the_melting_curve_of_silica_at_high_pressures
Chinaza Godswill Awuchi Thank you for these references. I actually know that they are there but I need something which maybe talk a little bit about the actual protocol, especially the simulation length
Hello Ahmad,
Kindly try this paper
https://www.mdpi.com/2075-4701/10/2/253/htm
Kiprotich Kiptum
Hello,
Didn't see anything relating to computational studies!!!
Dear Ahmad,
Everything depends on the damping paramater for both pressure and temperature of heating/cooling (cooling if you choose hysteresis approach, which I use in particular for my simulations, and which gives reasonable/accurate results).
I have such scripts, text me on [email protected]
I never use Z-method calculations, although I've read some articles about.
PS: Prefer hysteresis approach, because of the beauty and their fit to the magnetic hystereses.
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