52 lines
1.7 KiB
Plaintext
52 lines
1.7 KiB
Plaintext
# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal
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# Initialization
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units metal
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boundary p p p
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atom_style atomic
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# create simulation box and system
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lattice fcc 3.615 origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0
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region mdbox block 0 3 0.0 14.0 0 84 units lattice
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region system block 0 3 1.1 13.1 0 84 units lattice
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create_box 2 mdbox
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create_atoms 1 region system
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# Define atoms mass and force field
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mass * 63.54
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pair_style eam/alloy
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pair_coeff * * Cu_Mishin1.eam Cu Cu
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# Delete a plane of atoms along the z direction to generate a partial dislocation
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region dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice
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delete_atoms region dislocation_atoms
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region quarter_up block 0 3 7 11 0 84 units lattice
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group middle region quarter_up
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# specify simulation parameters
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timestep 0.004
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# Relax configuration using conjugate gradient
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#min_style cg
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#minimize 1.0e-4 1.0e-6 100 1000
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# Setup calculations
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compute 1 all cnp/atom 3.086
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compute 2 all cna/atom 3.086
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compute 3 all centro/atom fcc
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compute 4 all coord/atom cutoff 3.086
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dump 1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4
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### Set up thermo display
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thermo 10
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thermo_style custom step atoms temp press pe ke etotal
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# Relax the system performing a langevin dynamics (freeze motion along y 111 direction)
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fix 1 all nve
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fix 2 all langevin 50 1 0.1 699483
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fix 3 all setforce NULL 0.0 NULL
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fix 4 middle setforce 0.0 0.0 0.0
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run 100
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unfix 4
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run 200
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