#---------- units metal boundary s p s atom_style atomic atom_modify map array sort 0 0.0 timestep 0.001 neighbor 2.0 bin neigh_modify delay 0 every 5 check yes #--model region box1 block 0 300 0 183.70086 0 150 units box #工件 region box2 sphere 70 90 182 30 units box region box union 2 box1 box2 units box create_box 4 box mass 1 47.867 mass 2 47.867 mass 3 47.867 mass 4 55.845 lattice custom 2.951 origin 0.25 0.0833333 0.25 a1 1 0.0 0.0 a2 0.0 1.732 0.0 a3 0.0 0.0 1.586 & basis 0 0 0 & basis 0.5 0.5 0 & basis 0 0.333333333333333333333333333333 0.5 & basis 0.5 0.83333333333333333333333333333 0.5 region boundary1 block 0 300 INF INF 0 10 units box region boundary2 block 0 10 INF INF 0 150 units box region boundary3 block 290 300 INF INF 0 150 units box region boundary4 union 3 boundary1 boundary2 boundary3 units box #固定? create_atoms 1 region boundary4 group boundary region boundary4 region thermostat1 block 10 290 INF INF 10 20 units box region thermostat2 block 10 20 INF INF 10 150 units box region thermostat3 block 280 290 INF INF 10 150 units box region thermostat4 union 3 thermostat1 thermostat2 thermostat3 units box #恒温? create_atoms 2 region thermostat4 group thermostat region thermostat4 region newton block 20 280 INF INF 20 150 units box #牛顿? create_atoms 3 region newton group newton region newton group workpiece subtract all boundary set group boundary type 1 set group thermostat type 2 set group newton type 3 #--------------刀具设? lattice bcc 2.865 #金刚 create_atoms 4 region box2 #创建原子 group tool region box2 set group tool type 4 write_data chushi.file run_style verlet ##################################---Potential pair_style hybrid eam/alloy lj/cut 3.0 eam/fs pair_coeff * * eam/alloy Ti2.eam.fs Ti Ti Ti NULL pair_coeff 1 4 lj/cut 0.00064465 2.7115 pair_coeff 2 4 lj/cut 0.00064465 2.7115 pair_coeff 3 4 lj/cut 0.00064465 2.7115 pair_coeff * * eam/fs Fe_2.eam.fs NULL NULL NULL Fe #####################################---Compute compute cna all cna/atom 3.54192936 compute s newton stress/atom NULL compute t workpiece temp variable T equal temp variable P1 equal pxx/10000 variable P2 equal pyy/10000 variable P3 equal pzz/10000 variable P4 equal pxy/10000 variable P5 equal pyz/10000 variable P6 equal pxz/10000 variable Step equal step variable Ener equal etotal variable EnerPot equal pe variable EnerKin equal ke variable press equal press variable f1 equal fcm(tool,x)*1.60217653 variable f2 equal fcm(tool,y)*1.60217653 variable f3 equal fcm(tool,z)*1.60217653 thermo 200 thermo_style custom step temp press lx ly lz pxx pyy pzz etotal pe ke thermo_modify temp t velocity workpiece create 300 123454 temp t #---------------------能量最小化-------------------------- min_style cg minimize 1e-25 1e-25 10000 10000 reset_timestep 0 #---InitialRelaxation fix myfix_tool tool rigid single neigh_modify exclude group tool tool dump mydump1 all cfg 1000 Ti_indent.*.cfg mass type xs ys zs id type c_cna c_s[1] c_s[2] c_s[3] fix chiyu1 workpiece nvt temp 300.0 300.0 0.1 drag 1.0 run 10000 unfix myfix_tool undump mydump1 unfix chiyu1 reset_timestep 0 #####################################---Indent #variable z equal "182-0.1*elapsed*dt" #10m/s thermo 200 thermo_style custom step temp press lx ly lz pxx pyy pzz etotal pe ke thermo_modify temp t dump mydump2 all custom 1000 indent.xyz mass type xs ys zs id type c_cna c_s[1] c_s[2] c_s[3] fix 1 boundary setforce 0.0 0.0 0.0 fix 2 tool setforce NULL NULL 0.0 fix 3 tool addforce 0.0 0.0 50.0 fix 4 all nve fix 5 workpiece temp/rescale 1 300.0 300.0 0.002 1.0 fix 6 tool move linear 0 0 -0.1 units box #下移速度0.1A/ps,10m/ps fix 7 all print 200 "${Step} ${T} ${Ener} ${P1} ${P2} ${P3} ${press} ${f1} ${f2} ${f3}" file Curve_State_Load_indent.dat title "Step T Ener P1 P2 P3 press f1 f2 f3" screen no run 120000 unfix 6 unfix 7 undump mydump2 reset_timestep 0 ##################################### fix chiyu2 workpiece nvt temp 300.0 300.0 0.1 drag 1.0 run 10000 unfix chiyu2 reset_timestep 0 #####################################---Grinding dump mydump3 all custom 2000 grinding.xyz mass type xs ys zs id type c_cna c_s[1] c_s[2] c_s[3] thermo 200 thermo_style custom step temp press lx ly lz pxx pyy pzz etotal pe ke thermo_modify temp t fix 6 tool move linear 0.2 0 0 units box #速度0.2A/ps fix 7 all print 200 "${Step} ${T} ${Ener} ${P1} ${P2} ${P3} ${press} ${f1} ${f2} ${f3}" file Curve_State_Load_friction.dat title "Step T Ener P1 P2 P3 press f1 f2 f3" screen no run 500000 unfix 6 unfix 7 undump mydump3