69 lines
1.6 KiB
Plaintext
69 lines
1.6 KiB
Plaintext
units metal
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atom_style atomic
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atom_modify map array
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# Box and atom positions:
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boundary p p p
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# Defining lattice and creating simulation
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# box with atoms inside
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lattice fcc 4.05
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region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
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create_box 2 simbox
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create_atoms 2 box
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# Atomic mass:
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mass 1 58.69
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mass 2 26.98154
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# Potential, Al fcc crystal
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pair_style eam/alloy
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pair_coeff * * NiAlH_jea.eam.alloy Ni Al
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neigh_modify delay 5
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thermo 100
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thermo_style custom step temp pxx pyy pzz pxy pxz pyz
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compute cna all cna/atom 2.8
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fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
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x 0.0 0.0 0.1 &
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y 0.0 0.0 0.1 &
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z 0.0 0.0 0.1 &
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couple none alpha 0.001 continue no
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# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
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timestep 0.002
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variable px equal pxx
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variable py equal pyy
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variable pz equal pzz
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variable sxy equal pxy
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variable sxz equal pxz
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variable syz equal pyz
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variable t equal temp
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fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt
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variable lx equal lx
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variable ly equal ly
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variable lz equal ly
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variable xy equal xy
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variable xz equal xz
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variable yz equal yz
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fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
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velocity all create 1200 4928459 rot yes dist gaussian
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run 1000
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fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
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x 0.0 0.0 0.1 &
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y 0.0 0.0 0.1 &
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z 0.0 0.0 0.1 &
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xy -10000.0 -10000.0 0.1 &
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couple none alpha 0.001 continue yes
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run 1000
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