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[lammps-users] Modelling solids and thermostatting them
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[lammps-users] Modelling solids and thermostatting them


From: Tir McDohl <tir.tenkai@...24...>
Date: Mon, 28 Aug 2017 13:56:48 +0100

Hi LAMMPS Users,

I was wondering if any of you could give me some advice on how solids should be modelled in LAMMPS? I read in one of the mailing list threads that some people go about this by creating several slices: (1) An unmoving slice, where atoms are not integrated at all (these should be on either side of the simulation box?) (2) A slice that is thermostatted (e.g. Langevin) (3) and then a slice that is NVE integrated, and this slice is the 'slice of interest'.

Is the above the best way of modelling a generic solid? For example, would a good solid model, for looking at a steady state temperature profile, be: 1 2 3 2 1 (where the numbers correspond to the slice types above)? Do I need to consider adding other commands, like a fix spring/self command? The temperatures I aim to look at are no higher than 300K, and my solids don't need to be any special materials (though I've been inspired by some papers that try to model solid argon films). A solid with harmonic bonds between its atoms is sufficient - is there a particular way of modelling such a solid that you would advise using? Are there perhaps some specific academic papers that discuss this that I should look at?

I hope you don't mind me asking such general questions! I look forward to hearing from you.

Have a good day,

Tir