zhoulong的个人博客分享 http://blog.sciencenet.cn/u/zhoulong

博文

[转载]三维裂纹扩展(Crack 3D)

已有 1684 次阅读 2021-8-17 20:05 |个人分类:lammps|系统分类:科研笔记

# 3D Silicon crack simulation using Stillinger-Weber


variable     name string ex_crack_Si_long


dimension    3

boundary     s s p

units            metal


atom_style    atomic

neighbor       0.3 bin

neigh_modify delay 5


# create geometry


lattice  diamond 5.43

region  box block 0 35 0 35 -15 15 units lattice

create_box 5 box

create_atoms 1 box


mass  1 1.0

mass  2 1.0

mass  3 1.0

mass  4 1.0

mass  5 1.0


pair_style sw

pair_coeff * * Si.sw Si Si Si Si Si


# define groups


fix  1 all nve

run 0


variable topbound equal yhi-2

variable botbound equal ylo+2


region     1 block INF INF INF ${botbound} INF INF units box

group  lower region 1

region  2 block INF INF ${topbound} INF INF INF units box

group  upper region 2

group  boundary union lower upper

group  mobile subtract all boundary


variable quarter equal xhi/6

variable half equal xhi/2


region  leftupper block INF ${quarter} ${half} INF INF INF units box

region  leftlower block INF ${quarter} INF ${half} INF INF units box

group  leftupper region leftupper

group  leftlower region leftlower


set  group leftupper type 2

set  group leftlower type 3

set  group lower type 4

set  group upper type 5


# initial velocities

compute    new mobile temp

velocity mobile create 5 887723 temp new

velocity upper set 0.0 0.25 0.0

compute stress all stress/atom NULL


# fixes

fix  2 boundary setforce NULL 0.0 NULL


dump 1 all custom 50 dump.${name}.* id type x y z vx vy vz c_stress[1] c_stress[2] c_stress[3]


# run

timestep 0.001

thermo  200

thermo_modify temp new

neigh_modify exclude type 2 3


run  20000




https://blog.sciencenet.cn/blog-3437453-1300236.html

上一篇:[转载]lammps中裂纹扩展的例子
下一篇:[转载]原始LAMMPS分布 "in.crack "示例
收藏 IP: 218.95.214.*| 热度|

0

该博文允许注册用户评论 请点击登录 评论 (0 个评论)

数据加载中...
扫一扫,分享此博文

Archiver|手机版|科学网 ( 京ICP备07017567号-12 )

GMT+8, 2024-3-28 20:57

Powered by ScienceNet.cn

Copyright © 2007- 中国科学报社

返回顶部