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charliecaili

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 231
帖子: 12
在线: 11.7小时
虫号: 2920736
注册: 2014-01-08
性别: GG
专业: 金属材料的微观结构

[求助] 石墨烯拉伸破坏已有2人参与

固定石墨烯y轴上下边界一定的距离，沿Y方向拉伸，可是模型会在上下两端破坏，怎么会这样，程序哪里出来问题，求大神支招
## INITIALIZATION ######################
units metal
dimension 3
boundary p p f
atom_style atomic
newton on

##  ATOM DEFINITION  ######################
#read_data data.graphene

lattice  custom 2.4595 a1 1 0 0 a2 0 1.73203 0 a3 0 0 1  basis 0 0.666666666 0 basis 0.5 0.5 0 basis 0.5 0.16666666 0 &
basis 0 0 0

region box block -8 8 -8 8 -50 50
create_box 1 box
region mid block -8 8 -8 8 -0.5 0.5
create_atoms 1 region mid

mass 1  12.010000

##  SETTINGS  ######################
pair_style airebo 3.0
pair_coeff * * potentials/CH.airebo C

region lower block INF INF INF -6 INF INF units box
region upper block INF INF 6 INF INF INF units box
group upper region upper
group lower region lower
group boundary union upper lower
#group mobile subtract all boundary

# initial velocities
fix 1 all nvt temp 300 300 0.1
velocity boundary set 0.0 0.0 0.0 units box
fix 2 boundary setforce 0.0 0.0 0.0

min_style cg
minimize 1e-25 1e-25 5000 10000

unfix 1
unfix 2

timestep 0.001
fix 1 all npt temp 300 300 0.05 y 0 0 0.5
thermo 20

compute myTemp all temp
compute 1 all stress/atom myTemp
compute 2 all pe/atom pair bond
compute 3 all reduce sum c_1[1] c_1[2] c_1[3]

shell mkdir 10.9dujjk
shell cd 10.9dujjk

thermo_style custom step temp pe ke etotal lx ly press pxx pyy c_3[1] c_3[2] c_3[3]
dump 1 all custom 1000 dump.chiyu.* id type x y z
##  RUNING-RELAXATION  ######################
run 5000

##  RUNNING-DEFORMATION  ######################
unfix 1
undump 1
fix 1 all nvt temp 300 300 0.05

fix 2 all ave/atom 1 1000 1000 c_1[1] c_1[2] c_1[3] c_2 fx fy fz
dump 1 all custom 1000 dump.new.* id type x y z vx vy vz c_1[1] c_1[2] c_1[3] &
c_2 f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[7]

variable srate equal 1.0e10
variable srate1 equal "v_srate / 1.0e12"
fix 3 all deform 1 y erate ${srate1} units box remap x
###################
variable tmp equal "ly"
variable ly0 equal ${tmp}
print "Initial Length, ly0: ${ly0}"

variable strain equal "(ly- v_ly0)/v_ly0"

# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2 are in GPa
variable p1 equal "v_strain"
variable p2 equal "-pyy/10000"
variable p3 equal "pe"

fix equill all print 500 "${p1} ${p2} ${p3}" file data.1.txt screen no
run 50000

###########
######################################
# SIMULATION DONE
print "All done"

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