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Al 拉伸lammps脚本
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Al 拉伸lammps输入脚本：
| # ------------------------ INITIALIZATION ---------------------------- | |
| units metal | |
| dimension 3 | |
| boundary p p p | |
| atom_style atomic | |
| variable latparam equal 4.0320 | |
| # ----------------------- ATOM DEFINITION---------------------------- | |
| lattice fcc ${latparam} | |
| region whole block 0 10 0 10 0 10 | |
| create_box 1 whole | |
| lattice fcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 | |
| create_atoms 1 region whole | |
| # ------------------------ FORCE FIELDS------------------------------ | |
| pair_style eam/alloy | |
| pair_coeff * * Al_EA.eam.alloy Al | |
| # ------------------------EQUILIBRATION--------------------------------- | |
| variable tstp equal 0.001 | |
| timestep ${tstp} | |
| variable tdamp equal "v_tstp * 100" | |
| variable pdamp equal "v_tstp * 1000" | |
| fix 1 all nve | |
| fix 2 all langevin 300.0 300.0 ${pdamp} 904297 | |
| thermo 500 | |
| run 10000 | |
| unfix 1 | |
| unfix 2 | |
| fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 | |
| thermo 200 | |
| thermo_style custom step lx ly lz press pxx pyy pzz pe temp | |
| run 10000 | |
| unfix 1 | |
| variable tmp equal "lx" | |
| variable L0 equal ${tmp} | |
| # ------------------------DEFORMATION--------------------------------- | |
| reset_timestep 0 | |
| fix 1 all npt temp 300 300 ${tdamp} y 1 1 ${pdamp} z 1 1 ${pdamp} drag 1 | |
| variable srate equal 1.0e10 | |
| variable srate1 equal "v_srate / 1.0e12" | |
| fix 2 all deform 1 x erate ${srate1} units box remap x | |
| # ------------------------OUTPUTS--------------------------------- | |
| # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] | |
| # for units real, pressure is in [atm] = 101.325 [kPa] = 1.01325/10000 [GPa] | |
| variable strain equal "(lx - v_L0)/v_L0" | |
| variable p1 equal "-pxx/10000" | |
| variable p2 equal "-pyy/10000" | |
| variable p3 equal "-pzz/10000" | |
| fix print all print 10 "${strain} ${p1} ${p2} ${p3}" file stress-strain.txt screen no | |
| dump 2 all atom 200 tensile_test_movie.lammpstrj | |
| thermo 100 | |
| thermo_style custom step temp v_strain v_p1 v_p2 v_p3 ke pe press | |
| run 20000 |
应力应变后处理MATLAB脚本：
| %% 2020/12/12 | |
| %% This code extracts data from the LAMMPS output file stress-strain.dump and plot the stress-strain curve. | |
| clear all | |
| close all | |
| clc | |
| %% Extracting stress-strain data from the log.lammps file | |
| [fid] = fopen('stress-srain.txt'); | |
| headings = fscanf(fid,'%s ',7); | |
| [Stress,count] = fscanf(fid, '%f %f %f %f',[4,inf]); | |
| Stress = Stress'; % | |
| %% Plotting | |
| figure | |
| plot(Stress(:,1), Stress(:,2),'-or','MarkerSize',2) | |
| hold on | |
| plot(Stress(:,1), Stress(:,3),'-ob','MarkerSize',2) | |
| hold on | |
| plot(Stress(:,1), Stress(:,4),'-og','MarkerSize',2) | |
| xlabel('Strain','fontsize',12) | |
| ylabel('Stress (GPa)','fontsize',12) | |
| grid on | |
| set(gca,'LineWidth',1,'Fontsize',12) | |
| axis square | |
| %axis([0 0.3 0 120]) | |
| legend({ '\sigma_{xx}', '\sigma_{yy}', '\sigma_{zz}'},'Location','northwest','FontSize',14) | |
| legend boxoff |
https://blog.sciencenet.cn/blog-3437453-1300250.html
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