#### Initialization units metal newton on # Newton on for both pairwise and bonded interaction(for tersoff/3body pot.) dimension 3 boundary m m p atom_style atomic neighbor 2 bin # % ????? neigh_modify delay 2 # % ????? # create geometry lattice fcc 3.6149906 region s_box block 20 100 30 80 10 20 # Simulation box create_box 6 s_box # no. of atom types in box # workpiece Size region work_new block 22 80 32 48 10 20 # Newtonian layer dimensions %%%%front side is open region lt_fix block 20 21 30 48 10 20 # left boundary layer region bt_fix block 20 80 30 31 10 20 # bottom boundary layer region lt_therm block 21 22 31 48 10 20 # left thermostat layer region bt_therm block 21 80 31 32 10 20 # bottom thermo layer region work_boundary union 2 lt_fix bt_fix # combined boundary region work_thermostat union 2 lt_therm bt_therm # Thermostat layer region workpiece union 3 work_new work_thermostat work_boundary # Total workpiece volume ####create atoms in the workpiece region create_atoms 1 region workpiece # atoms of type in region workpiece mass 1 63.546 mass 2 63.546 mass 3 63.546 # tool size lattice diamond 3.565833 region tool_edge cylinder z 89 49 4 10 20 ## rad. = 4*3.6147 region tool_upper block 85 96 49 54 10 20 # upper part region tool_lower block 89 96 45 49 10 20 # lower part region flank plane 89.684040286 45.120614758 13 -0.684040286 4.120614758 0 ### 89,49,13 as normal region tool_thermo1 block 85 97 54 55 10 20 region tool_thermo2 block 96 97 45 55 10 20 region tool_boundary1 block 85 98 55 56 10 20 region tool_boundary2 block 97 98 45 56 10 20 region tool_boundary union 2 tool_boundary1 tool_boundary2 region tool_thermo union 2 tool_thermo1 tool_thermo2 region tool_thermoboundary union 2 tool_boundary tool_thermo region tool_123 union 3 tool_edge tool_upper tool_lower region tool_new intersect 2 tool_123 flank # tool newtonian atoms region tool_outlayer intersect 2 tool_thermoboundary flank ##tool - thermo+boundary region tool union 2 tool_new tool_outlayer ### whole tool region tool_mobile union 2 tool_new tool_thermo ## tool - newtonian+ thermo for nve dynamics ####Create atoms in the tool create_atoms 2 region tool mass 4 12.0107 mass 5 12.0107 mass 6 12.0107 ###Assign Groups to various regions group T_bound region tool_boundary group T_thermo region tool_thermo group T_new region tool_new group T_mobile region tool_mobile group tool region tool group w_bound region work_boundary group w_thermo region work_thermostat group w_new region work_new group w_mobile union w_thermo w_new group work region workpiece group TW_bound union T_bound w_bound group TW_thermo union T_thermo w_thermo ###group TW_mobile union T_mobile w_mobile ## (newtonian +thermo) group TW_newton union T_new w_new # Newtonian layer for tool and work group mobile subtract all TW_bound # mobile(= thermostat+newtonian) layer for tool and work ###### set group as particular type set group w_bound type 1 set group w_thermo type 2 set group w_new type 3 set group T_bound type 4 set group T_thermo type 5 set group T_new type 6 #set group tool type 4 ### Interatomic potential pair_style hybrid tersoff morse 2.5 eam pair_coeff * * tersoff SiC.tersoff NULL NULL NULL C C C ###tersoff for diamond tool pair_coeff 1*3 4*6 morse 0.1063 1.8071 2.3386 # pair_coeff 1 2 D alfa ro pair_coeff 1*3 1*3 eam Cu_u3.eam ###eam for copper timestep 0.001 compute new mobile temp ### initial velocities and equilibrate velocity mobile create 300 577625 temp new fix 1 TW_bound setforce 0.0 0.0 0.0 ## boundary atoms of workpiece fix 2 all nve fix 3 mobile temp/rescale 5 300.0 300.0 0.05 1.00 ####thermal scaling/equilibration ####fix 3 TW_thermo langevin 300.0 300.0 1.0 754321 ###Langevin scaling fix_modify 3 temp new thermo 100 thermo_modify temp new dump 1 all custom 100 alleq1.*.dump id type x y z vx vy vz fx fy fz run 200 ##reset_timestep 0 !!!!!!! timestep 0.001 ##1 fs velocity tool set -2.0 0.0 0.0 sum no units box #### tool velocity sum yes### velocity_tool-mobile is increasing #unfix 2 unfix 3 #### Tool displacement fix 3 TW_thermo temp/rescale 10 300.0 300.0 0.01 1.0 ## thermostat layer #fix 3 TW_thermo langevin 300.0 300.0 100.0 556633 ##thermostat layer by langevin thermo 100 thermo_style custom step elapsed temp pe ke etotal press time thermo_modify temp new ####dump every 50 steps dump 2 all custom 50 alldy.*.dump id type x y z vx vy vz fx fy fz run 150000