%0 Generic %1 Lajevardipour2012Thermomechanical %A Lajevardipour, A. %A Neek-Amal, M. %A Peeters, F. M. %D 2012 %K graphene %T Thermomechanical properties of graphene: valence force field model approach %U http://arxiv.org/abs/1203.0610 %X Using the valence force field model of Perebeinos and Tersoff Phys. Rev. B \bf79, 241409(R) (2009), different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: i) only for small strains (\$|\varepsilon| 0.02\$) the total energy is symmetrical in the strain, while it behaves completely different beyond this threshold; ii) the important energy contributions in stretching experiments are stretching, angle bending, out-of-plane term and a term that provides repulsion against \$\pi-\pi\$ misalignment; iii) in compressing experiments the two latter terms increase rapidly and beyond the buckling transition stretching and bending energies are found to be constant; iv) from stretching-compressing simulations we calculated the Young modulus at room temperature 350\$\pm3.15\$\,N/m, which is in good agreement with experimental results (340\$\pm50\$\,N/m) and with ab-initio results 322-353\,N/m; v) molar heat capacity is estimated to be 24.64\,J/mol\$^-1\$K\$^-1\$ which is comparable with the Dulong-Petit value, i.e. 24.94\,J/mol\$^-1\$K\$^-1\$ and is almost independent of the strain; vi) non-linear scaling properties are obtained from height-height correlations at finite temperature; vii) the used valence force field model results in a temperature independent bending modulus for graphene, and viii) the Gruneisen parameter is estimated to be 0.64.

@misc{Lajevardipour2012Thermomechanical, abstract = {Using the valence force field model of Perebeinos and Tersoff [Phys. Rev. B {\bf79}, 241409(R) (2009)], different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: i) only for small strains (\$|\varepsilon| \lessapprox 0.02\$) the total energy is symmetrical in the strain, while it behaves completely different beyond this threshold; ii) the important energy contributions in stretching experiments are stretching, angle bending, out-of-plane term and a term that provides repulsion against \$\pi-\pi\$ misalignment; iii) in compressing experiments the two latter terms increase rapidly and beyond the buckling transition stretching and bending energies are found to be constant; iv) from stretching-compressing simulations we calculated the Young modulus at room temperature 350\$\pm3.15\$\,N/m, which is in good agreement with experimental results (340\$\pm50\$\,N/m) and with ab-initio results [322-353]\,N/m; v) molar heat capacity is estimated to be 24.64\,J/mol\$^{-1}\$K\$^{-1}\$ which is comparable with the Dulong-Petit value, i.e. 24.94\,J/mol\$^{-1}\$K\$^{-1}\$ and is almost independent of the strain; vi) non-linear scaling properties are obtained from height-height correlations at finite temperature; vii) the used valence force field model results in a temperature independent bending modulus for graphene, and viii) the Gruneisen parameter is estimated to be 0.64.}, added-at = {2019-02-23T22:09:48.000+0100}, archiveprefix = {arXiv}, author = {Lajevardipour, A. and Neek-Amal, M. and Peeters, F. M.}, biburl = {https://www.bibsonomy.org/bibtex/2e3071cd57df0458fd9327f144ef39327/cmcneile}, citeulike-article-id = {12628588}, citeulike-linkout-0 = {http://arxiv.org/abs/1203.0610}, citeulike-linkout-1 = {http://arxiv.org/pdf/1203.0610}, day = 3, eprint = {1203.0610}, interhash = {a7b5004261e96921964dec344025d7bb}, intrahash = {e3071cd57df0458fd9327f144ef39327}, keywords = {graphene}, month = mar, posted-at = {2013-09-16 17:41:50}, priority = {2}, timestamp = {2019-02-23T22:15:27.000+0100}, title = {{Thermomechanical properties of graphene: valence force field model approach}}, url = {http://arxiv.org/abs/1203.0610}, year = 2012 }