Mechanical properties of tetragraphene single-layer: A molecular dynamics study

WHS Brandao and AL Aguiar and AF Fonseca and DS Galvao and JM De Sousa, MECHANICS OF MATERIALS, 176, 104503 (2023).

DOI: 10.1016/j.mechmat.2022.104503

Recently, a quasi-2D semiconductor carbon allotrope called tetragraphene (TG), was proposed. TG is composed of square and hexagonal rings. Some of the TG properties were predicted based on first-principles simulations, but a comprehensive study of its mechanical behavior at different temperatures is still lacking. In this work, using fully atomistic reactive molecular dynamics simulations, we investigated TG mechanical properties under tensile strain, from the linear regime up to the complete fracture. One interesting result is that TG experiences a transition from crystalline to an amorphous structure induced by temperature and/or tension application. At room temperature, the critical strains along the TG two unit-cell directions are 38% and 30%, which is higher than the corresponding ones for graphene and penta- graphene, while its elastic modulus and ultimate tensile strength values are smaller.

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