lammps建模之粒子填充纳米颗粒外部空间
本次内容为lammps建模练习,下方两个基底为石墨烯,纳米颗粒为Cu,黄色为填充粒子,参数随意设置的,建模过程仅供参考。
dimension 3
units metal
atom_style atomic
boundary p p s
# 定义box
region box block 0 100 0 100 0 90 units box
create_box 4 box
lattice custom 2.4768 a1 1.0 0.0 0.0 a2 0.0 1.732 0.0 a3 0.0 0.0 1.3727 &
basis 0.0 0.33333 0.0 &
basis 0.0 0.66667 0.0 &
basis 0.5 0.16667 0.0 &
basis 0.5 0.83333 0.0
#底层石墨烯
region graphene1 block 0 100 0 100 0 3 units box
create_atoms 1 region graphene1
group graphene1 region graphene1
# 中层石墨烯
region graphene2 block 0 100 0 100 20 23 units box
create_atoms 2 region graphene2
group graphene2 region graphene2
#先在上方区域创建随机粒子,参数随意设置
lattice fcc 15
region water block 0 100 0 100 25 85 units box
create_atoms 3 region water
group water region water
mass 1 12.011
mass 2 12.011
mass 3 18.000
#删除粒子生产一个球形空腔,在加入Cu
region Pt sphere 50 50 50 20 units box
group Pt region Pt
delete_atoms region Pt
lattice fcc 3.61
create_atoms 4 region Pt
mass 4 63.55
write_data system.data