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 outofplane term, and a term that provides repulsion against pipi 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 stretchingcompressing 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 (322353) N m(1); (v) molar heat capacity is estimated to be 24.64 J mol(1) K1 which is comparable with the DulongPetit value, i. e. 24.94 J mol(1) K1, and is almost independent of the strain; (vi) nonlinear scaling properties are obtained from heightheight 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 



09538984
 
Volume/pages 



24:17(2012), p. 175303,1175303,8
 
Article Reference 



175303
 
ISI 



000303499700012
 
Medium 



Eonly publicatie
 
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