Hi All,
I try to creat one ınput script of molecules dynamıcs simulatıon. But I try to understand when we creat our box how to defıne orientation . for example I want to scratch or nano ındentatıon surface of (100) single crystal metals. I mean, how yo generates a simulation cell with fcc atoms oriented <100> in the x, y, and z direction. Because I have one single crystal copper that is orientatıon (100) and I want to sımulate it. İf you help me I will be glad.
dimension 3
boundary p p p
units metal
atom_style atomic
creat geometry#
lattice fcc 3.615 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region mybox block -100 100 -40 40 -40 40
create_box 2 box
mass 1 70.0
mass 2 12.0
lattice fcc 3.615 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region cuatoms block -40 40 0 10 -10 10
create_atoms 1 region cuatoms
lattice diamond 3.57
region diamondatoms sphere 0 60 0 19 units box
region diamond block 0 20 0 10 0 10
#x y z R
create_atoms 2 region diamondatoms
lattice fcc 3.615 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
Thanks in advance
best regards