|
Title
|
|
|
|
Thermomechanical properties of graphene : valence force field model approach
|
|
|
Author
|
|
|
|
|
|
|
Abstract
|
|
|
|
| Using the valence force field model of Perebeinos and Tersoff (2009 Phys. Rev. B 79 241409(R)), 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 (vertical bar epsilon vertical bar (sic) 0.02) is the total energy symmetrical in the strain, while it behaves completely differently beyond this threshold; (ii) the important energy contributions in stretching experiments are stretching, angle bending, an 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's modulus at room temperature 350 +/- 3.15 N m(-1), which is in good agreement with experimental results (340 +/- 50 N m(-1)) and with ab initio results (322-353) N m(-1); (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) nonlinear 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. |
|
|
|
Language
|
|
|
|
English
|
|
|
Source (journal)
|
|
|
|
Journal of physics : condensed matter. - London
|
|
|
Publication
|
|
|
|
London
:
2012
|
|
|
ISSN
|
|
|
|
0953-8984
|
|
|
DOI
|
|
|
|
10.1088/0953-8984/24/17/175303
|
|
|
Volume/pages
|
|
|
|
24
:17
(2012)
, p. 175303,1-175303,8
|
|
|
Article Reference
|
|
|
|
175303
|
|
|
ISI
|
|
|
|
000303499700012
|
|
|
Medium
|
|
|
|
E-only publicatie
|
|
|
Full text (Publisher's DOI)
|
|
|
|
|
|
|
Full text (publisher's version - intranet only)
|
|
|
|
|
|