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Han19910102銀蟲 (初入文壇)
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[求助]
單晶ni加壓 已有1人參與
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如何在這個in文件中給Ni加應(yīng)力 # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box create_atoms 1 box pair_style eam pair_coeff * * niu3 neighbor 0.3 bin neigh_modify delay 5 region lower block INF INF INF 1.4 INF INF region upper block INF INF 8.6 INF INF INF group lower region lower group upper region upper group boundary union lower upper group mobile subtract all boundary set group lower type 2 set group upper type 3 # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # temp controllers compute new3d mobile temp compute new2d mobile temp/partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d timestep 0.001 run 100 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d dump 1 all atom 10 dump.shear thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000 |
分子動力學(xué)模擬 |
木蟲 (正式寫手)
銀蟲 (初入文壇)

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