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[lammps-users] Youngs modulus of Al
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[lammps-users] Youngs modulus of Al


From: John Smith <johnson21smith@...24...>
Date: Fri, 20 Oct 2017 16:01:00 -0500

Hello,

I am trying to get the youngs modulus of Al and I have attached my input file. I have two questions:

1)Since we are using periodic boundary conditions in all three directions, do we use iso or aniso for barostat for the equilibration?
fix 1 all npt temp 300 300 1 aniso 0 0 1 drag 1.0
I am getting different values for L0 when I change this and I'm not sure which one is right.

2) For the deformation, I am trying to apply pressure coupling anisotropically to maintain the pressure in the y and z-directions at 0 bar and leave the x-direction uncoupled.

So I have defined the thermostate and barostat for the deformation part as follows, and wanted to confirm if it is correct.
fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1.0

Thanks,
John

Attachment: Al_tensile.in_PARTIAL
Description: Binary data