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|Title:||Mechanical properties of protomene: a molecular dynamics investigation|
|Author:||Oliveira, E. F.|
Autreto, P. A. S.
Woellner, C. F.
Galvao, D. S.
|Abstract:||Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp(2) and sp(3) carbon-bonds. Topologically, protomene can be considered as an sp(3) carbon structure (similar to 80% of this bond type) doped by sp(2) carbons. First-principles simulations have shown that protomene presents an electronic bandgap of similar to 3.4 eV. However, up to now, its mechanical properties have not been investigated. In this work, we have investigated protomene mechanical behavior under tensile strain through fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, as available in the LAMMPS code. At room temperature, our results show that the protomene is very stable and the obtained ultimate strength and ultimate stress indicates an anisotropic behavior. The highest ultimate strength was obtained for the x-direction, with a value of similar to 110 GPa. As for the ultimate strain, the highest one was for the z-direction (similar to 25% of strain) before protomene mechanical fracture.|
|Editor:||Cambridge University Press|
|Appears in Collections:||IFGW - Artigos e Outros Documentos|
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