表面与界面能 分子动力学实验教案.pdf

Project #4 表面与界面能 铜的表面能 当物体形成表面时，表面上的原子键发生断裂，接近表面的几层原子不再如之前处于平衡状 态，从而导致能量的升高，升高的温度便是物体的表面能。 利用LAMMPS 做出 20*20*40 fcc 的盒子，删去边缘的原子制造出一段真空层；算出此时 体系的总能量E0 然后从中间把盒子切成两半并移至足够远的距离，此时的体系总能量为 ， E   f inal ， E −E final 0 从而表面能：                      γsurface   2A A 为表面的面积 (100) 面与 (111) 面 如下是输入文件in.surface_Cu_100 # LAMMPS Cu _Surface_100 units metal boundary p p p atom_style atomic lattice fcc 3.61 region box block 0 20 0 20 0 40 create_box 1 box create_atoms 1 box timestep 0.005 thermo 5 pair_style eam/alloy pair_coeff * * jin_copper_lammps.setfl Cu region boundary1 block INF INF INF INF 29.9 INF region boundary2 block INF INF INF INF INF 9.9 group boundary1 region boundary1 group boundary2 region boundary2 group boundary union boundary1 boundary2 delete_atoms group boundary neighbor 0.6 bin neigh_modify every 5 delay 0 check yes compute 3 all pe/atom compute 4 all ke/atom compute 5 all coord/atom 3.0 dump 1 all custom 100 dump.atom id xs ys zs c_3 c_4 c_5 dump_modify 1 format %d %16.9g %16.9g %16.9g %16.9g %16.9g %g min_style sd minimize 1.0e-30 1.0e-15 1000 10000 variable E equal pe print E=$E run 0 region down block INF INF INF INF INF 19.94 region up block INF INF INF INF 19.95 INF group up region up group down region down displace_box all z delta 0 40 units lattice remap none displace_atoms up move 0 0 40