Molecular dynamics simulation of diamond and graphite structures without setting any initial Bravais lattice and with Lennard-Jones interatomic potentials

Research paper by Hui Zhang, Zhongwu Liu, Xichun Zhong, Dongling Jiao, Wanqi Qiu

Indexed on: 27 May '18Published on: 27 May '18Published in: arXiv - Physics - Materials Science


Without setting any initial Bravais lattice and with simple Lennard-Jones (LJ) interatomic potentials, allotropes of carbon have been produced by molecular dynamics (MD) simulation and their crystal structures have been identified. In the simulation, two types of atoms which are physically identical to each other are introduced in, and the equilibrium distances between atoms are defined in the LJ potentials. We calculated the distribution functions of both the angles between one atom and its nearest neighbors and the distances between atoms for the identification of crystal structure of simulated system. The final identification was made by checking the atomic arrangement of simulated system. Our results have shown that the systems showing perfect diamond, graphite, and graphene structures have been successfully produced by MD simulation.