这是我结合几个帖子写的
#file name: in.c11
units metal
boundary s s s
atom_style atomic
neighbor2.0 bin
neigh_modifydelay 1 check yes
lattice fcc 3.615
region box block 0 30 0 3 0 3
create_box 1 box
create_atoms 1 box
mass 1 63.546
#define group
region 1 block INF 1 INF INF INF INF
group left region 1
region 2 block 29 INF INF INF INF INF
group right region 2
group mobile subtract allleft
pair_style eam
pair_coeff * * Cu_u3.eam
compute p all pressure thermo_temp
variablepressx equal c_p[1]
variablepressy equal c_p[2]
variablepressz equal c_p[3]
thermo 1000
thermo_style custom step temp etotal press v_pressxv_pressy v_presszvol
velocityleft set 0.0 0.0 0.0
minimize 1.0e-6 1.0e-6 1000 10000
min_style cg
dump1 all atom 1000 dump.cupoly
fix 1 left setforce 0.0 NULL NULL
fix2mobile temp/rescale 100 1.0 1.0 5 1.0
fix 3 all nve
timestep 0.001
run 40000
computes all stress/atom
computestrea all reduce sum c_s[1]
variablestressa equal c_strea/vol
computestreb all reduce sum c_s[2]
variablestressb equal c_streb/vol
computestrec all reduce sum c_s[3]
variablestressc equal c_strec/vol
thermo_stylecustom step temp etotal press v_stressa v_pressx v_stressb v_stressc vol
label begin
variable t loop 100
displace_atoms mobileramp x 1 30 x 0 0.01
minimize 1.0e-6 1.0e-6 1000 10000
run 10000
next t
jump in.c11 begin
结果是从固定的left 原子处断裂，更没有necking现象。我想是displace_atoms 有问题吧。哪位告诉下正确的displace_atoms 用法，O(∩_∩)O谢谢。之所以选择displace_atoms，是因为deform 拉伸时stress-strain 不是很线性，不知道displace_atoms 线性符合的怎么样？谢谢指教
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发表于 2018-11-19 13:48:05
楼主