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[求助]
求大神指导，做铜基底沉积碳原子生成石墨烯，结果碳原子一接触铜原子就排斥
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未学习很久，还请大佬们指点一二，小弟在此多谢了 代码中的势函数是查文献得到的 units metal atom_style atomic boundary p p p lattice fcc 3.61 region box block 0 7 0 7 0 8 units lattice create_box 2 box region Cu_substrate block INF INF INF INF INF 3 units lattice create_atoms 1 region Cu_substrate pair_style hybrid eam lj/cut 8.0 airebo 4.0 pair_coeff * * airebo CH.airebo C C pair_coeff 1 1 eam Cu_u3.eam pair_coeff 1 2 lj/cut 0.02578 3.0825 mass 1 64 mass 2 12 group addatoms type 2 region workspace block 0 7 0 7 2 INF units lattice group workspace region workspace compute add addatoms temp compute_modify add dynamic/dof yes extra/dof 0 region slab block 0 7 0 7 6 7 units lattice fix 1 addatoms nve fix 2 workspace langevin 1300.0 1300.0 0.1 1234 fix 3 workspace nve fix 4 addatoms deposit 4 2 25000 123456 region slab near 1.0 vz -1.0 -1.0 dump 1 all image 200 dump.*.jpg type type run 10000 |
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2楼2020-07-02 18:51:41