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