[ÇóÖú] Lammps Ä£Äâ¹èµÄµ¥ÖáÀ­Éì±ß½çÉϳöÏÖ²»Õý³£µÄÔ­×Ó Çó½â£¿

×î½üѧϰLammps£¬·ÂÒ»ÍøվдÁËin Îļþ£¬·¢ÏÖ¾§ÏòΪx:111£¬y:1-10£¬z:11-2ʱ,ͨ¹ýovito¹Û²ìdata»òcfgÎļþ£¬xºÍz·½Ïò±ß½çÉÏÓв»Õý³£µÄÔ­×Ó£¬ÈçÏÂͼ£¬°Ñ¾§ÏòÉèΪx:100£¬y:010£¬z:001¾Í²»»á³öÏÖ£¬²»ÖªÎªÊ²Ã´£¬Çó¸÷λ´óÉñÖ¸µ¼¡£ inÎļþÈçÏ # Input file for uniaxial compressive loading of single crystal silicon # Mark Tschopp, November 2010 # ------------------------ INITIALIZATION ---------------------------- units                 metal dimension        3 boundary        p        p        p atom_style        atomic variable latparam equal 5.442 # ----------------------- ATOM DEFINITION ---------------------------- lattice  diamond ${latparam} orient x 1 1 1  orient y 1 -1 0 orient z 1 1 -2 region                whole block 0 12 0 12 0 12 create_box        1 whole create_atoms        1 region whole # ------------------------ FORCE FIELDS ------------------------------ pair_style  tersoff pair_coeff  * * Si-3.tersoff Si neighbor     0.3 bin neigh_modify delay 5 mass          1   28.0855 write_data      Si.0.data # ------------------------- SETTINGS --------------------------------- compute csym all centro/atom  12 compute peratom all pe/atom ###################################### # EQUILIBRATION minimize       1.0e-8 1.0e-8  10000 10000 write_data      Si.1.data reset_timestep        0 timestep 0.001 velocity all create 300 12345 mom yes rot no fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 # Set thermo output thermo 1000 thermo_style custom step lx ly lz press pxx pyy pzz pe temp dump 2 all cfg 2000 dump.relaxtion_*.cfg mass type xs ys zs c_csym c_peratom fx fy fz dump_modify    2 element Si # Run for at least 10 picosecond (assuming 1 fs timestep) run 100000 unfix 1 undump 2 # Store final cell length for strain calculations variable tmp equal "ly" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" ###################################### # DEFORMATION reset_timestep        0 fix                1 all npt temp 300 300 1 x 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e9 variable srate1 equal "v_srate / 1.0e12" fix                2 all deform 1 y erate ${srate1} units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in GPa variable strain equal "(ly - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Silicon_tension_def1.txt screen no # Use cfg for AtomEye dump                 1 all cfg 2000 dump.comp_*.cfg mass type xs ys zs c_csym c_peratom fx fy fz dump_modify     1 element Si # Display thermo thermo         1000 thermo_style        custom step v_strain temp v_p2 v_p3 v_p4 ke pe press restart 10000  Si.*.inp run                2000000 ###################################### # SIMULATION DONE print "All done" 111.png

»Ø¸´´ËÂ¥