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各位大哥们，刚入门，老师给了我数据让我写小论文，in代码如下，我看了一下感觉是高熵合金，拉伸方面的，但是老师说是高熵合金双金属复合，给我的参考文章还是关于扩散的，我有点蒙，能帮我看看这到底是哪方面的吗，还有这个代码有什么问题吗 # ---------- Setup Variables --------------------- variable minimumenergy equal -4.45900 variable etol equal 1.0e-25 variable ftol equal 1.0e-25 variable maxiter equal 10000 variable maxeval equal 10000 variable latparam equal 3.595 variable gbname index W_111STGB3 variable counter equal 0 variable inc equal "v_latparam/10" # ---------- Initialize Simulation --------------------- clear units metal dimension 3 boundary s p p atom_style atomic read_data data.min #replicate 1 2 1 # ---------- Define Interatomic Potential --------------------- pair_style meam pair_coeff * * library.meam Co Ni Cr Fe Mn CoNiCrFeMn.meam Co Ni Cr Fe Mn neighbor 2.0 bin neigh_modify delay 10 check yes # ---------- Define Settings --------------------- compute csym all centro/atom fcc compute eng all pe/atom compute eatoms all reduce sum c_eng compute temp all temp compute press all pressure temp compute 1 all pe variable temperature equal temp variable potenenergy equal pe #----------------Equilibrium--------------- reset_timestep 0 timestep 0.002 velocity all create 300 3434798 mom yes rot no fix 1 all npt temp 300 300 0.2 y 0 0 2 z 0 0 2 thermo 200 thermo_style custom step lx ly lz press pxx pyy pzz pe temp run 50000 unfix 1 # Store final cell length for strain calculations variable tmp equal "ly" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" write_data data.reference ###################################### # DEFORMATION reset_timestep 0 timestep 0.002 fix 1 all npt temp 300 300 0.2 z 0 0 2 drag 1 variable srate equal 1.0e8 variable srate1 equal "v_srate / 1.0e12" fix 2 all deform 1 y erate ${srate1} units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in GPa variable strain equal "(ly - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "pxx/10000" variable p3 equal "pyy/10000" variable p4 equal "pzz/10000" fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file HEA_SC_1000.def1.txt screen no # Use cfg for AtomEye dump 1 all custom 5000 dump.compressive id type x y z c_csym c_eng # Display thermo thermo 1000 thermo_style custom step lx ly lz v_strain v_p3 temp v_p2 v_p4 ke pe press run 2500000 ###################################### # SIMULATION DONE print "All done" |
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