Please use this identifier to cite or link to this item:
|Title:||On the mechanical properties of protomene: a theoretical investigation|
|Author:||Oliveira, E. F.|
Autreto, P. A. S.
Woellner, C. F.
Galvao, D. S.
|Abstract:||We report a detailed study through fully atomistic molecular dynamics simulations and DFT calculations on the mechanical properties of protomene. Protomene is a new carbon allotrope composed of a mixture of sp(2) and sp(3) hybridized states. Our results indicate that protomene presents an anisotropic behavior about tensile deformations. At room temperature, protomene presents an ultimate strength of similar to 100 GPa and Young's modulus of similar to 600 GPa, lower than the same for other carbon allotropes. Despite that, protomente presents the highest ultimate strain along the z-direction (similar to 24.7%). Our results also show that stretching the protomene along the z-direction or heating it can induce a semiconductor-metallic phase transition, due to a high amount of sp(3) bonds that are converted to sp(2) ones.|
|Subject:||Dinâmica molecular - Métodos de simulação|
Funcionais de densidade
Molecular dynamics - Simulation methods
|Appears in Collections:||IFGW - Artigos e Outros Documentos|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.