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失火的天堂

新虫 (小有名气)

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虫号: 5049678
注册: 2016-09-23
专业: 凝聚态物性I:结构、力学和

[求助] 简单Ni单晶的拉伸，老是出现原子丢失，可有人答疑解惑？

#  in.ni

units metal
boundary p p p
atom_style atomic
dimension 3

lattice fcc 3.52  orient y 0 1 1 orient z 0 -1 1
region box block 0 24 0 13 0 2
create_box 1 box
create_atoms 1 box
region left block INF 0 INF INF INF INF
region right block 23 INF INF INF INF INF
group left region left
group right region right
group boundary union left right
group mobile subtract all boundary
region void cylinder z 42.24 32.4815 7.465 INF INF units box
delete_atoms region void

pair_style  meam
pair_coeff  * * library.meam Ni ni.meam Ni

neighbor    2 bin
neigh_modify  every 5  check yes
timestep    0.001

velocity  all  create  300  345678
fix  1  all  npt  temp  300  300  0.1  y  0 0 5  z  0  0  5

thermo_style custom step temp etotal pe ke press pxx pyy pzz
thermo    1000
run       10000

fix  1  all  npt  temp  300  300  0.1  y  0 0 5  z  0  0  5
fix       tensile  all  deform 1  x erate  0.01 units box

# define strain
variable    tmp equal "lx"
variable    L0 equal ${tmp}
variable    strain equal "(lx - v_L0)/v_L0"

variable    p1  equal "-pxx/10000"
variable    p2  equal "-pyy/10000"
variable    p3  equal "-pzz/10000"
variable    st    equal "step"
variable    p0    equal "v_strain*100"

fix       def1 all print 1000 "${st}  ${p0}  ${p1} ${p2} ${p3}" file x-Ni.txt screen no
dump       1 all custom  1000  dump.dat id x y z
thermo    1000
run       41000

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