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[求助]
请问纳米锡sn团簇凝固过程没有相变出现的原因？
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我想模拟一下，不同纳米锡团簇直径对于过冷度的影响： 如图1，直径30nm的锡团簇融化过程总能有突变点（即相变过程）；图2是30nm锡团簇凝固过程。 问:为什么凝固过程没有相变点的出现？ 代码如下: echo screen units metal boundary s s s atom_style full read_data sn_30.data pair_style meam/c pair_coeff * * library.meam Sn Sn.meam Sn variable T equal 600 variable temp equal temp variable press equal press variable pe equal pe variable ke equal ke variable enthalpy equal enthalpy variable etotal equal etotal variable V equal vol variable density equal density neighbor 3.0 bin neigh_modify every 1 delay 0 check yes minimize 1.0e-6 1.0e-7 1000 1000 min_style cg velocity all create $T 4928459 rot yes dist gaussian timestep 0.001 fix 1 all nvt temp $T $T 0.1 #iso 1.0 1.0 1.0 thermo 2000 thermo_style custom step temp press pe ke enthalpy etotal vol density dump 1 all custom 2000 sn_30_600K.lammpstrj id mol type x y z xu yu zu dump_modify 1 sort id fix 2 all ave/time 10 100 2000 v_temp v_press v_pe v_ke v_enthalpy v_etotal v_V v_density file sn_30_600K.dat run 1000000 write_data sn_30_600K.data unfix 1 unfix 2 undump 1 reset_timestep 0 #ix 1 all nvt temp 300 600 0.1 #iso 1.0 1.0 1.0 #melt fix 1 all nvt temp 600 300 0.1 #iso 1.0 1.0 1.0 #frezee thermo 2000 thermo_style custom step temp press pe ke enthalpy etotal vol density dump 2 all custom 2000 sn_30_600-300K.lammpstrj id mol type x y z xu yu zu dump_modify 2 sort id fix 2 all ave/time 10 100 2000 v_temp v_press v_pe v_ke v_enthalpy v_etotal v_V v_density file sn_30_600-300K.dat run 2000000 write_data sn_30_600-300K.data   @oxox6085 @smutao 发自小木虫Android客户端 |
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2楼2021-10-26 14:46:11
