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欧派赛高🍒
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最近在做bcc铁，控压情况下，升温引起相变，将bcc转化成fcc，跟hcp相的铁
文献所用的模型是一根铁纳米线，然后我模仿他的模型，根据他的条件也进行了模拟。结果最大的问题是当控制压力为0时，即使我升温到1500k，纳米线的转化率依旧是0，而文献中只要温度升高到750k，就会有相当大一部分发生了转化。我通过改变速率，模型等很多方法都没法解决这个问题，希望大佬们能帮我看一下，提出一些可能解决的方法也可以。谢谢了，下面是他的要求。跟我写的in文件
#--------------------------translate of Fe------------------------------------------
units metal
boundary p m m
atom_style atomic
lattice bcc 2.855 origin 0 0 0 orient x 1 1 1 y 2 -1 -1 z 0 1 -1
region box block -74.23 74.23 -30.0 30.0 -30.0 30.0 units box
create_box 1 box
region r1 cylinder x 0.0 0.0 15 INF INF units box
create_atoms 1 region r1
#--------------------------------------------------------------------
mass 1 55.845
pair_style eam/alloy
pair_coeff * * Fe-Ni.eam.alloy Fe
neighbor 2.0 bin
neigh_modify every 1 delay 5 check yes
#--------------------------------------------------------------------
thermo_style custom step temp ke pe pxx
thermo_modify format float %20.10f
thermo 100
#---------------------- Equilibrium at 300 K----------------------------------------------
dump 11 all custom 5000 Fe_s01_Eq_300K.*.cus id type x y z
dump_modify 11 format line "%d %d %0.3f %0.3f %0.3f " sort id
minimize 1.0e-8 1.0e-8 1000 100000
timestep 0.001
velocity all create 300.0 4928459
fix 11 all nvt temp 300.0 300.0 0.1
run 50000
unfix 11
undump 11
write_restart Fe_s01_Equilibrium_at_300K.restart
#-------------------Heating to 1000 K-------------------------------------------------
reset_timestep 0
dump 21 all custom 10000 Fe_s02_Heating_to_1000K.*.cus id type x y z
dump_modify 21 format line "%d %d %0.3f %0.3f %0.3f " sort id
fix 21 all npt temp 300.0 1000.0 0.001 x 0.0 0.0 10.0
run 700000 # heating rate 1ps/st
unfix 21
undump 21
write_restart Fe_s02_Heating_to_1000K.restart
2018年08月18日 10点08分
1
文献所用的模型是一根铁纳米线，然后我模仿他的模型，根据他的条件也进行了模拟。结果最大的问题是当控制压力为0时，即使我升温到1500k，纳米线的转化率依旧是0，而文献中只要温度升高到750k，就会有相当大一部分发生了转化。我通过改变速率，模型等很多方法都没法解决这个问题，希望大佬们能帮我看一下，提出一些可能解决的方法也可以。谢谢了，下面是他的要求。跟我写的in文件
#--------------------------translate of Fe------------------------------------------
units metal
boundary p m m
atom_style atomic
lattice bcc 2.855 origin 0 0 0 orient x 1 1 1 y 2 -1 -1 z 0 1 -1
region box block -74.23 74.23 -30.0 30.0 -30.0 30.0 units box
create_box 1 box
region r1 cylinder x 0.0 0.0 15 INF INF units box
create_atoms 1 region r1
#--------------------------------------------------------------------
mass 1 55.845
pair_style eam/alloy
pair_coeff * * Fe-Ni.eam.alloy Fe
neighbor 2.0 bin
neigh_modify every 1 delay 5 check yes
#--------------------------------------------------------------------
thermo_style custom step temp ke pe pxx
thermo_modify format float %20.10f
thermo 100
#---------------------- Equilibrium at 300 K----------------------------------------------
dump 11 all custom 5000 Fe_s01_Eq_300K.*.cus id type x y z
dump_modify 11 format line "%d %d %0.3f %0.3f %0.3f " sort id
minimize 1.0e-8 1.0e-8 1000 100000
timestep 0.001
velocity all create 300.0 4928459
fix 11 all nvt temp 300.0 300.0 0.1
run 50000
unfix 11
undump 11
write_restart Fe_s01_Equilibrium_at_300K.restart
#-------------------Heating to 1000 K-------------------------------------------------
reset_timestep 0
dump 21 all custom 10000 Fe_s02_Heating_to_1000K.*.cus id type x y z
dump_modify 21 format line "%d %d %0.3f %0.3f %0.3f " sort id
fix 21 all npt temp 300.0 1000.0 0.001 x 0.0 0.0 10.0
run 700000 # heating rate 1ps/st
unfix 21
undump 21
write_restart Fe_s02_Heating_to_1000K.restart
