########## Nanoindentationof a single graphene sheet ########### #--------------Initialize Simulation-------------------------- echo screen dimension 3 units metal atom_style atomic #--------------Create Atoms----------------------------------- boundary p p p region box block 0.0 400 0.0 700 -100 100 units box create_box 2 box lattice custom 2.465 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 & basis 0.0 0.0 0.0 basis 0.25 0.25 0.0 region graphene block 0.0 400 0.0 700 0.0 0.1 units box create_atoms 1 region graphene lattice diamond 3.567 region mobile sphere 200 350 25 20 units box create_atoms 2 region mobile group substrate region graphene group indenter region mobile mass 1 12.011 mass 2 12.011 #--------------Define Interatomic Potential------------------- pair_style tersoff/zbl pair_coeff * * ./FeC_Henriksson_2013.tersoff.zbl C C #---------Run the simulation for thermal equilibration-------- fix 1 all npt temp 298.0 298.0 0.01 iso 0.0 0.0 0.05 thermo 10 thermo_style custom step pe ke etotal temp lx ly lz press atoms dump 1 all cfg 1000 radiation.*.cfg mass type xs ys zs dump 2 all custom 1000 dump.Graphene id x y z vx vy vz log log.Graphene_EQM timestep 0.001 run 20000 #-------------Run the simulation for indentation-------------- unfix 1 velocity substrate set 0.0 0.0 0.0 fix 2 indenter move linear 0.0 0.0 -0.1 units box fix 3 substrate indent 10 sphere 200 350 25 20 units box compute 1 indenter com compute 2 substrate reduce sum fz thermo 1 thermo_style custom step c_1[3] c_2 log log.Graphene_IND timestep 0.001 run 50000 ### unfix 2 unfix 3 run 50000 #################################################################