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s455761311

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 44.4
帖子: 28
在线: 5.3小时
虫号: 10630245
注册: 2018-10-10
专业: 金属材料

[交流] 哪位大佬能帮着看看这个 in文件有哪些问题已有7人参与

units metal    # 单位为lammps 中的metel类型
boundary p p p    # 边界条件
atom_style  atomic    # 原子模式
#special_bonds fene
region    workpiece1  block 0 47.385    0  50 0  45 units box
region    workpiece2  block 47.385 47.91  0 50  0 45 units box
region    workpiece3  block 47.91 150 0 50  0 45 units box
region    workpiece union 3 workpiece1 workpiece2 workpiece3 units box
region    grain cone y 177 22.5  2.5 34.50067  40  60 units box
region    total  union  4 workpiece1 workpiece2 workpiece3 grain  units box
#建铁素体
create_box 4 total
mass    1 55.84 #Fe原子
mass    2 12.011  # C 原子
mass    3 10.811 #B原子
mass    4 14.007    #N原子

lattice    custom  2.86 a1 1.0 0.0 0.0 &
                     a2 0.0 1.0 0.0 &
                     a3 0.0 0.0 1.0 &
                     basis 0.0 0.0 0.0 &
                     basis 0.5 0.5 0.5 &
                     basis 0.0 0.0 0.5 &
                     basis 0.0 0.5 0.5 &
                     basis 0.0 0.5 0.0 &
                     basis 0.5 0.0 0.0 &
                     basis 0.5 0.5 0.0 &
                     basis 0.5 0.0 0.5
create_atoms 1 region workpiece1 basis 1 1 basis 2 1 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 2 basis 8 2 units box

#建奥氏体
lattice    custom  3.58 a1 1.0 0.0 0.0 &
                     a2 0.0 1.0 0.0 &
                     a3 0.0 0.0 1.0 &
                     basis 0.0 0.0 0.0 &
                     basis 0.5 0.5 0.5 &
                     basis 0.0 0.0 0.5 &
                     basis 0.0 0.5 0.5 &
                     basis 0.0 0.5 0.0 &
                     basis 0.5 0.0 0.0 &
                     basis 0.5 0.5 0.0 &
                     basis 0.5 0.0 0.5
create_atoms 1 region workpiece2 basis 1 1 basis 2 2 basis 3 2 basis 4 1 basis 5 2 basis 6 2 basis 7 1 basis 8 1 units box

#建马氏体
lattice custom 3.018 a1 0.943 0.0 0.0 &
                     a2 0.0 0.943 0.0 &
                     a3 0.0 0.0 1 &
                     basis 0.0 0.0 0.0 &
                     basis 0.5 0.5 0.5 &
                     basis 0.0 0.0 0.5 &
                     basis 0.0 0.5 0.5 &
                     basis 0.0 0.5 0.0 &
                     basis 0.5 0.0 0.0 &
                     basis 0.5 0.5 0.0 &
                     basis 0.5 0.0 0.5
create_atoms 1 region workpiece3 basis 1 1 basis 2 1 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 2 basis 8 2

lattice    diamond  3.615  #CBN砂轮
create_atoms 3 region grain  basis 1 4 basis 2 4 basis 3 4 basis 4 4 basis 5 3 basis 6 3 basis 7 3 basis 8 3 units box
group grain region grain

pair_style hybrid eam/fs tersoff lj/cut 10.0  lcbop
pair_coeff *  * eam/fs Fe-C.eam.fs Fe C NULL NULL #Fe-C
pair_coeff *  * lcbop C.lcbop  NULL C NULL NULL  #C-C
#pair_coeff 1  2 lj/cut 0.00759200 3.5 9.7625  #Fe-C
pair_coeff *  * tersoff  BNC.tersoff  NULL  NULL B N #B-N
#pair_coeff 1  1 lj/cut 0.105 3.85 10 #Fe-Fe
pair_coeff 2  4 lj/cut 0.004068 3.367    #N-C
pair_coeff 2  3 lj/cut 0.003311 3.411    #B-C
pair_coeff 1  3 lj/cut 0.00284  3.4    #Fe-B
pair_coeff 1  4 lj/cut 0.00759200 3.5 9.7625  #Fe-N

neighbor 2 bin
neigh_modify  every 1 delay  5 check yes
#bond_style harmonic
#bond_coeff 1 80.0 2.0

region    1 block  5  150    5    50 2.5  42.5 units box
region    2 block  10  150 10 50    5  40 units box
group 1 region 1
group 2 region 2
group workpiece region workpiece
group boundary subtract workpiece 1
group hengwen subtract 1 2

group newton subtract workpiece boundary hengwen
group workpiece union newton hengwen
#min_style  sd       # 能量最小化模式，sd
#minimize    1.0e-20 1.0e-30 20000 20000 # 能量最小化参数，指数越大最小化程度越深
#write_restart restart.txt

compute 3 all pe/atom    # 计算每个原子的势能
compute 4 all ke/atom    # 计算每个原子的动能

compute temperature2  hengwen  temp
compute temperature3 newton  temp/region 2

compute p all pressure thermo_temp          # 计算应力，计算结果记为p
variable pressx equal c_p[1]             #定义变量pressx=c_p[1],c_p[1]的意思是p里第一个值
variable pressy equal c_p[2]             #定义变量pressy=c_p[2],c_p[2]的意思是p里第二个值

compute m  workpiece stress/atom          # 计算工件应力，计算结果记为p
compute n workpiece reduce sum c_m[1] c_m[2] c_m[3]
variable px equal -(c_n[1])/(3*vol)
variable py equal -(c_n[2])/(3*vol)

compute k  grain stress/atom          # 计算磨粒应力，计算结果记为p
compute g grain reduce sum c_k[1] c_k[2] c_k[3]
variable pgx equal -(c_g[1])/(3*vol)
variable pgy equal -(c_g[2])/(3*vol)

velocity       boundary set 0.0 0.0 0.0
velocity       hengwen create 293.0 5812775 temp temperature2  units box
velocity       newton create 293.0 5812775 units box

fix 3 all nve
fix 4 boundary setforce 0.0 0.0 0.0
fix 5 hengwen temp/rescale 10 293.0 293.0 10.0 1.0
fix 6 grain setforce 0.0 0.0 0.0

compute       force  grain  group/group  newton
fix  7  grain move linear -1.4 0  0.0 units box # tan=0.025Vw/Vs

dump    result all custom 100 dump.*.lammpstrj id type mass x y z xs ys zs c_3 c_4 c_5
#dump result workpiece cfg 100 *.cfg id type xs ys zs x y z

thermo    100
thermo_style custom step  c_temperature3  c_force[1] c_force[2] c_force[3]  etotal press v_pressx v_pressy v_px v_py v_pgx v_pgy
timestep 0.001    # 步长 0.001fs
run 21429    # 运行 100 步

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