Hey Guys, I'm using the "lattice" command prior to the "create_atoms" command, and I would really like to know what " lattice constant" in the "scale" keyword denotes. Is it the edge length of a unit cell or is it the diagonal length of the unit cell in 3D ? I want to create different packing structures using fcc, bcc , and so on by making the two particles ( 0.01m dia ) touching each other in every unit cell. Will my lattice constant be same for all styles viz. hcp, fcc, bcc, sc and diamond ?? please help.
regards,
Anand
aaigner | Wed, 09/30/2015 - 11:25
Hi Anand,
Hi Anand,
From lattice:
For all unit styles except lj, the scale argument is specified in the distance units defined by the unit style. For example, in real or metal units, if the unit cell is a unit cube with edge length 1.0, specifying scale = 3.52 would create a cubic lattice with a spacing of 3.52 Angstroms. In cgs units, the spacing would be 3.52 cm.
lattice hcp 0.1
create_atoms 1 region reg
set type 1 density 2500 diameter 0.001
lattice hpc 0.2
create_atoms 2 region reg
set type 2 density 2500 diameter 0.002
Attention: I did not check the values.. most probably you will generate overlapping particles!
Bests
Andreas
anandmds | Thu, 10/01/2015 - 09:52
Thanks a lot dude, I got it.
Thanks a lot dude, I got it. If you actually calculate the scale factor according to the atom diameter and a unit cell for a particular packing, you get a perfect arrangement of particles.
regards,