A lattice theory of the Stone-Wales defect as dipole of dislocation and anti-dislocation

作者：Wang Shaofeng^*; Yao Yin; Wang Rui

来源：European Physical Journal B, 2015, 88(9): 226.

DOI：10.1140/epjb/e2015-60416-7

A theory of the Stone-Wales (SW) defect as dipole of dislocation and anti-dislocation is presented in the framework of the Peierls-Nabarro theory. The fundamental equation in new theory is fully discrete one that can be used to deal with the SW defects as well as the dislocations in a unified way. Furthermore, it is pointed out that a self-trap interaction is missed in the conventional theory of dislocation. The SW defect in graphene is studied analytically by using the free energy functional of the theory. The map of atom configuration of the SW defect predicted by the theory is compared with that obtained from the first principle calculation. The agreement is satisfactory considering the simple form of the approximated solution. The defect structure, stress field, displacement field and pseudo-magnetic field are obtained explicitly. In addition to the dipole field given in the classical theory, it is found that there is new contribution resulting from the unique structure of the SW defect. The behavior of the near field is remarkably changed by the new contribution.

• 出版日期2015-9-14
• 单位重庆大学