units metal echo both atom_style atomic dimension 3 boundary p p p #region box block 0 50 0 30 0 20 units box #create_box 2 box #lattice bcc 3.282 #region ti block 0 50 0 30 0 20 units box #create_atoms 1 region ti units box # creating composition using set command for cu50zr50 alloy #set region ti type/fraction 2 0.5 12393 read_data niti2506.sand timestep 0.001 pair_style meam/c pair_coeff * * library.meam Ni Ti NiTi.meam Ni Ti #minimize dump 1 all custom 100 dump.min id type x y z velocity all create 10 12345 dist gaussian fix 1 all box/relax aniso 0.0 min_style cg minimize 1e-12 1e-12 10000 100000 #equlibriation timestep 0.001 thermo 1000 thermo_style custom step temp pe ke etotal press vol undump 1 fix 2 all npt temp 10 10 1 aniso 0.0 0.0 1 drag 1 fix 3 all ave/atom 1 20 2000 x y z dump 1 all custom 2000 min.*.equ id type x y z f_3[1] f_3[2] f_3[3] #restart 20000 restart.equ run 500000 undump 1 #thermoloading undump 1 unfix 1 unfix 2 unfix 3 reset_timestep 0 timestep 0.001 thermo 1000 thermo_style custom step temp lx ly lz pe ke etotal press vol fix 2 all ave/atom 1 20 1000 x y z fix 3 all npt temp 10 600 1.0 aniso 0.0 0.0 1 drag 1.0 #output dump 1 all custom 1000 temp.*.heating id type x y z f_2[1] f_2[2] f_2[3] #restart 10000 restart.cooling run 600000 unfix 2 unfix 3 undump 1 change_box all triclinic compute 1 all stress/atom NULL compute 2 all pe/atom pair bond compute 3 all reduce sum c_1[1] c_1[2] c_1[3] compute cys all centro/atom 4 compute 4 all displace/atom ########################################################### ##################### STRESS STRAIN RESPONSE ############## ########################################################### variable tmp equal "ly" # FOR OTHER CHIRALITY LX OR LY# variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" ############################################################ ####################### APPLYING STRAIN #################### ############################################################ reset_timestep 0 timestep 0.0015 variable srate equal 5.0e8 # STRAIN RATE IN SECONDS# variable srate1 equal "v_srate / 1.0e12" # CONVERTING SECONDS TO PICO-SECONDS# variable strain equal "(ly-v_L0)/v_L0" # FOR OTHER CHIRALITY LX OR LY# variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pxy/10000" variable p5 equal "-pyz/10000" variable p6 equal "-pxz/10000" fix 1 all npt temp 1 1 0.1 x 0 0 0.5 # TEMPERATURE100 OR 300# fix 2 all ave/atom 1 50 50 c_1[1] c_1[2] c_1[3] c_2 fx fy fz fix 3 all deform 1 y erate ${srate1} units box remap x # FOR OTHER CHIRALITY LX OR LY# dump 1 all custom 50 dump.load.* id type x y z vx vy vz c_cys c_1[1] c_1[2] c_1[3] c_2 f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[7] thermo 1000 thermo_style custom step v_strain temp pe ke etotal pxx pyy v_p1 v_p2 v_p3 v_p4 v_p5 v_p6 run 62000 unfix 1 unfix 2 unfix 3 undump 1 ########################################################### ############################## DONE ####################### ########################################################### reset_timestep 0 timestep 0.001 thermo 1000 thermo_style custom step temp lx ly lz pe ke etotal press vol fix 2 all ave/atom 1 20 1000 x y z fix 4 all npt temp 10 600 1.0 aniso 0.0 0.0 1 drag 1.0 #output dump 1 all custom 1000 temp.*.heating id type x y z f_2[1] f_2[2] f_2[3] #restart 10000 restart.cooling run 600000