相关论文: Thermal properties of graphene under tensile stres…

Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…

With use of simulated friction force microscopy, we study the effect of varying temperature on the frictional properties of suspended graphene. In contrast with the theory of thermally activated friction on the surfaces of three-dimensional…

Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures…

Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…

The surface tension $\sigma$ of free-standing graphene is studied by path-integral simulations as a function of the temperature and the in-plane stress. Even if the applied stress vanishes, the membrane displays a finite surface tension…

Proceeding from the model of a two-dimensional elastic continuum, we describe the characteristic features of thermal expansion of graphene using an approach that goes beyond the quasi-harmonic approximation. The negative value of the…

We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…

Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…

Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…

Thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity k of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal…

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…

Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of…

We present a simple analytical approach to study anharmonic effects in single layer, bilayer, and multilayer graphene. The coupling between in plane and out of plane modes leads to negative Gr\"uneisen coefficients and negative thermal…

Contrary to most materials, graphene exhibits a negative thermal expansion coefficient (TEC), i.e it contracts when heated. This contraction is due to the thermal excitation of low energy out-of-plane vibration modes. These flexural modes…

Based on the first principles calculation combined with quasi-harmonic approximation, in this work we focus on the analysis of temperature dependent lattice geometries, thermal expansion coefficients, elastic constants and ultimate strength…

The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…

In this work we explore mechanical properties of graphene samples of variable thickness. For this purpose, we coupled a high pressure sapphire anvil cell to a micro-Raman spectrometer. From the evolution of the G band frequency with stress…

We investigate the in-plane oscillations of the relaxed shape graphene due to externally applied tensile edge stress along both the armchair and zigzag directions. We show that the total elastic energy density is enhanced with temperature…