# Energy of void in copper crystal under uni-axial deformation (tensile) # reference: Q. Peng, X. Zhang and G. Lu, "Structure, mechanical and thermodynamic stability of vacancy clusters in Cu", Modelling Simul. Mater. Sci. Eng., 18, 055009 (2010) # Email: qpeng.org AT gmail.com (http://qpeng.org) # 3d metal static tensile simulation units metal boundary p p p atom_style atomic lattice fcc 3.615 region box block -10.000000 10.000000 -10.000000 10.000000 -10.000000 10.000000 create_box 3 box lattice fcc 3.615 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 & origin 0 0.0 0 create_atoms 1 box pair_style eam pair_coeff * * Cu_u3.eam neighbor 0.3 bin neigh_modify delay 5 ############################################# region lower block INF INF INF -8.00 INF INF region upper block INF INF 8.00 INF INF INF group lower region lower group upper region upper group boundary union lower upper # left right group mobile subtract all boundary set group lower type 2 set group upper type 3 ############################################# # void region void1 sphere 0.00 0.00 0.000 1.0 delete_atoms region void1 ########################################### #dump 1 all atom 1 dump.modeI type x y z fx fy fz dump 1a all custom 1 dump.modeI tag type x y z fx fy fz #dump_modify 1a scale no ############################################ velocity all set 0 0 0 #fix 2 boundary setforce 0.0 0.0 0.0 #processors 4 4 1 thermo 1 thermo_style custom step temp pe enthalpy etotal press vol pxx pyy pzz pxy pxz pyz thermo_modify line one format float %20.10f ############################################ # equilibrate min_style cg min_modify dmax 0.1 minimize 1.0e-42 1.0e-8 10000 100000 ############################################ # static tensile #fix 1 all deform 1 x volume y erate 0.07 remap x displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000 displace_box all y scale 1.001000 x volume z volume minimize 1.0e-16 1.0e-8 10000 100000