Arca Francisco, Mendez Juan Pedro, Ortiz Michael, Ariza Pilar
Escuela Técnica Superior de Ingeniería, University of Seville, 41092 Seville, Spain.
Division of Engineering and Applied Science, California Institute of Technology, Pasadena, CA 91125, USA.
Nanomaterials (Basel). 2019 Jul 14;9(7):1012. doi: 10.3390/nano9071012.
We present evidence of strong steric interference in bilayer graphene containing offset point dislocations. Calculations are carried out with Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using the Long-Range Carbon Bond-Order Potential (LCBOP) potential of Los et al.. We start by validating the potential in the harmonic response by comparing the predicted phonon dispersion curves to experimental data and other potentials. The requisite force constants are derived by linearization of the potential and are presented in full form. We then continue to validate the potential in applications involving the formation of dislocation dipoles and quadrupoles in monolayer configurations. Finally, we evaluate a number of dislocation quadrupole configurations in monolayer and bilayer graphene and document strong steric interactions due to out-of-plane displacements when the dislocations on the individual layers are sufficiently offset with respect to each other.
我们展示了含错位点缺陷的双层石墨烯中存在强烈空间位阻干扰的证据。使用Los等人的长程碳键序势（LCBOP），通过大规模原子/分子大规模并行模拟器（LAMMPS）进行计算。我们首先通过将预测的声子色散曲线与实验数据及其他势进行比较，在谐波响应中验证该势。通过对势进行线性化推导得到所需的力常数，并以完整形式呈现。然后我们继续在涉及单层构型中位错偶极子和四极子形成的应用中验证该势。最后，我们评估了单层和双层石墨烯中的多种位错四极子构型，并记录了当各层上的位错彼此充分错开时，由于面外位移而产生的强烈空间相互作用。
