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白马踏平川

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虫号: 29139620
注册: 2022-03-14
专业: 原子和分子物理

[求助] 水合物单向拉伸的时候屈服强度大了十倍是怎么回事？

各位老师，做水合物拉伸时候屈服强度大了10倍，单位是GPa，数值是6-8左右，这是怎么回事那？希望各位老师不吝赐教

以下是in文件

units    real
atom_style    full
dimension       3
boundary       p p p

pair_style lj/cut/tip4p/cut 1 2 1 1 0.1546 10.0 8.5
pair_modify    mix geometric
pair_coeff    1  1  0.1852 3.1589
pair_coeff    2  2  0.0    0.0
pair_coeff    3  3  0.05589  2.757
pair_coeff    4  4  0.15998  3.033
bond_style    harmonic
bond_coeff    1 450             0.9572
bond_coeff    2 570             1.149
angle_style    harmonic
angle_coeff    1 55       104.52
angle_coeff    2 295.41109 108

#PROSET
timestep       ${dt}
neigh_modify every 1 delay 0 check yes

#minimize
min_style    sd
minimize       1.0e-20 1.0e-20 100000 100000
fix       mom  all  momentum 10 linear 1 1 1 angular
fix 1 all box/relax iso 0.0
velocity       all  create 270 $R mom yes rot yes dist gaussian
velocity       all  scale 270
run 0
unfix 1
fix    shake       all    shake    0.0001 20 0 b 1 a 1

#NVT
thermo_style custom time atoms step temp press vol lx ly lz enthalpy pe ke etotal density evdwl ecoul epair ebond pxx pyy pzz pxy pxz pyz
thermo    200
fix       NVT all  nvt  temp 270 270  100
dump       1 all  xyz  200  nvt.xyz
dump_modify  1 element OW  HW  C  O
run       ${runnvt}
unfix          NVT
undump          1
reset_timestep 0

#npt弛豫
fix       1 all  npt  temp 270 270 100 x 98.69 98.69 1000 y 98.69 98.69 1000 z 0 0 1000
thermo_style custom time atoms step temp press vol lx ly lz enthalpy pe ke etotal density evdwl ecoul epair ebond pxx pyy pzz pxy pxz pyz
thermo    200
dump       1 all  xyz  200  npt.xyz
dump_modify  1 element OW  HW  C  O
run       1000000
undump          1
unfix          1
reset_timestep 0

#stress-strain
variable tmpx equal "lx"
variable tmpy equal "ly"
variable tmpz equal "lz"

variable Lx0 equal ${tmpx}
variable Ly0 equal ${tmpy}
variable Lz0 equal ${tmpz}

variable strainz equal "(lz - v_Lz0)/v_Lz0"
variable stressz equal "-pzz/10000"

fix 2 all npt  temp 270 270 100 x 98.69 98.69 1000 y 98.69 98.69 1000
fix 3 all deform  100  z  erate  0.00000002  remap  x  units  box
thermo_style custom time atoms step temp press vol lx ly lz density pxx pyy pzz pxy pxz pyz
thermo    20000
dump       1 all xyz  20000  tension.xyz
dump_modify  1 element OW  HW  C  O

#保存应力应变数据
fix  def3  all  print  20000  "${strainz} ${stressz}" screen no file stress-strain_${name}.dat

run          10000000

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