Calculation of coefficient of thermal expansion of graphene using MD simulations with various thermostats

Nuwan Dewapriya's picture

Our recent MD simulation study indicated that initial out-of-plane displacement of carbon atoms is necessary to simulate the physical behaviour of a graphene when the Nos´e–Hoover or Berendsen thermostat is used. According to our results, Langevin (Lan) thermostat is better than Nos´e–Hoover (NH) and Berendsen (Ber) thermostats. NH and Ber induce non-physical coefficient of thermal expansion of graphene as indicated in the figure and table below. The cofficient of thermal expansion (CTE) given by Langevin thermostat is quite close to the experimental values. For more detail, please see M A N Dewapriya et al (2013) Modelling Simul. Mater. Sci. Eng. 21 065017 

imech-fig.png33.93 KB
CTE table.png45.58 KB