SEMTA. Sociedad Española de Mecánica Teórica y Aplicada

Sociedad Española de
Mecánica Teórica y Aplicada

Spontaneous twinning as an accommodation mechanism in monolayer graphene

Twinning is a mechanism of deformation in which crystals adapt to certain stresses. There are numerous works on twinning in 3D materials, which shows that the presence of twins strongly modifies the mechanical and electronic properties of materials. However, this kind of structure has been barely studied in graphene. In this work, we show that twins may arise spontaneously in graphene layers containing arrays of dislocations and that twinning results in a significant reduction in energy. To achieve this, we first define the harmonic dipoles configurations in graphene by the discrete dislocation theory (DDT). These initial configurations are subsequently relaxed using the software LAMMPS. We verify that the obtained twin configurations satisfy the theoretical twinning relations. Additionally, we show that twin configurations present some characteristic out of plane displacements depending on their geometry, and that they are thermally stable up to high temperatures.

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