Multiple LAMMPS Script of Graphene Crystal Cell

Abstract

It is the premise and foundation of numerical simulation to build models, because the optimal initial configuration of models can reduce the time of optimization and relaxation, and the ideal simulation results can be obtained. Nevertheless, as far as beginners are concerned, non interface operation of the LAMMPS system makes them more difficult to learn and manipulate, so they have no choice but to study the manual over and over again. Well, at least spend far too long in learning manual on account of less corresponding resources. Firstly, the basic concepts were presented in the paper such as lattice, unit cell, primitive cell, basis vector and lattice constant of crystal. Furthermore, what should be considered when compiling the LAMMPS script of lattice was described. Considering graphene, as material science and other areas of research focus at present, its lattice scripts were compiled respectively in the paper, including different chiralities of zigzag and armchair, different stacking ways of AA and AB. finally, the monolayer graphene models lattice structure of 2×2 and bilayer graphene models lattice structure of 2×2×2 were showed respectively using the VMD visual software, and this will provide beginners with a variety of ideas in modeling.