Abstract
Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and hexagonal rings. In this study we investigate the thermal conductivity and mechanical properties of phagraphene using molecular dynamics simulations. Using the non-equilibrium molecular dynamics method, we found the thermal conductivity of phagraphene to be anisotropic, with room temperature values of 218 ± 20 W m-1 K-1 along the armchair direction and 285 ± 29 W m-1 K-1 along the zigzag direction. Both values are one order of magnitude smaller than for pristine graphene. The analysis of the phonon group velocities also shows a significant reduction in this quantity for phagraphene in comparison to graphene. By performing uniaxial tensile simulations, we studied the deformation process and mechanical response of phagraphene. We found that phagraphene exhibits a remarkable high tensile strength around 85 ± 2 GPa, whereas its elastic modulus is also anisotropic along the in-plane directions, with values of 870 ± 15 GPa and 800 ± 14 GPa for the armchair and zigzag directions, respectively. The lower thermal conductivity of phagraphene along with its predicted electronic properties suggests that it could be a better candidate than graphene in future carbon-based thermoelectric devices.
| Original language | English |
|---|---|
| Pages (from-to) | 57773-57779 |
| Number of pages | 7 |
| Journal | RSC Advances |
| Volume | 6 |
| Issue number | 63 |
| DOIs | |
| Publication status | Published - 2016 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Chemical Engineering(all)
- Chemistry(all)
Cite this
Anisotropic thermal conductivity and mechanical properties of phagraphene : A molecular dynamics study. / Pereira, Luiz Felipe C; Mortazavi, Bohayra; Makaremi, Meysam; Rabczuk, Timon.
In: RSC Advances, Vol. 6, No. 63, 2016, p. 57773-57779.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Anisotropic thermal conductivity and mechanical properties of phagraphene
T2 - A molecular dynamics study
AU - Pereira, Luiz Felipe C
AU - Mortazavi, Bohayra
AU - Makaremi, Meysam
AU - Rabczuk, Timon
PY - 2016
Y1 - 2016
N2 - Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and hexagonal rings. In this study we investigate the thermal conductivity and mechanical properties of phagraphene using molecular dynamics simulations. Using the non-equilibrium molecular dynamics method, we found the thermal conductivity of phagraphene to be anisotropic, with room temperature values of 218 ± 20 W m-1 K-1 along the armchair direction and 285 ± 29 W m-1 K-1 along the zigzag direction. Both values are one order of magnitude smaller than for pristine graphene. The analysis of the phonon group velocities also shows a significant reduction in this quantity for phagraphene in comparison to graphene. By performing uniaxial tensile simulations, we studied the deformation process and mechanical response of phagraphene. We found that phagraphene exhibits a remarkable high tensile strength around 85 ± 2 GPa, whereas its elastic modulus is also anisotropic along the in-plane directions, with values of 870 ± 15 GPa and 800 ± 14 GPa for the armchair and zigzag directions, respectively. The lower thermal conductivity of phagraphene along with its predicted electronic properties suggests that it could be a better candidate than graphene in future carbon-based thermoelectric devices.
AB - Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and hexagonal rings. In this study we investigate the thermal conductivity and mechanical properties of phagraphene using molecular dynamics simulations. Using the non-equilibrium molecular dynamics method, we found the thermal conductivity of phagraphene to be anisotropic, with room temperature values of 218 ± 20 W m-1 K-1 along the armchair direction and 285 ± 29 W m-1 K-1 along the zigzag direction. Both values are one order of magnitude smaller than for pristine graphene. The analysis of the phonon group velocities also shows a significant reduction in this quantity for phagraphene in comparison to graphene. By performing uniaxial tensile simulations, we studied the deformation process and mechanical response of phagraphene. We found that phagraphene exhibits a remarkable high tensile strength around 85 ± 2 GPa, whereas its elastic modulus is also anisotropic along the in-plane directions, with values of 870 ± 15 GPa and 800 ± 14 GPa for the armchair and zigzag directions, respectively. The lower thermal conductivity of phagraphene along with its predicted electronic properties suggests that it could be a better candidate than graphene in future carbon-based thermoelectric devices.
UR - http://www.scopus.com/inward/record.url?scp=84976433539&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84976433539&partnerID=8YFLogxK
U2 - 10.1039/c6ra05082d
DO - 10.1039/c6ra05082d
M3 - Article
AN - SCOPUS:84976433539
VL - 6
SP - 57773
EP - 57779
JO - RSC Advances
JF - RSC Advances
SN - 2046-2069
IS - 63
ER -