On the effect of the uniaxial strain on the thermal conductivity coefficient of the nitrogen-doped graphene nanosheets

Computations and Simulations in Mechanical Science

مقاله 3، دوره 1، شماره 1، خرداد 2018، صفحه 22-28   

نوع مقاله: Original Article

نویسندگان

Akram Ghasemi¹؛ Kaveh Salmalian¹؛ Saeed Rouhi^{* 2}

¹Department of Mechanical Engineering, Langarud Branch, Islamic Azad University, Langarud, Iran

²Department of Mechanical Engineering, Islamic Azad University, Langarud Branch, Langarud, Iran

چکیده

In this paper, using molecular dynamics simulations, the thermal properties of the nitrogen-doped graphene sheets are investigated. For this purpose, the LAMMPS software is employed. To study the effect of the atomic structure on the thermal conductivity coefficient of the nitrogen-doped graphene, armchair and zigzag nanosheets are modelled. The thermal conductivity coefficients of the N-doped graphene with the nitrogen percentages between 0%-15% are computed. Finally, applying the uniaxial strains in the range of 0-10%, the effect of strain on the thermal conductivity coefficient of the N-doped graphene is evaluated. It is observed that zigzag N-doped graphene sheets have larger thermal conductivity coefficients than the armchair nanosheets with the same sizes and N-doping percentages. Increasing the N-percentage leads to decreasing the thermal conductivity coefficient of the armchair and zigzag graphene sheets. Furthermore, applying the uniaxial strain results in increasing the thermal conductivity coefficient of the N-doped graphene sheets.

کلیدواژه‌ها

Molecular dynamics simulations Thermal conductivity coefficient Nitrogen-doped graphene sheets؛ Fourier’s law Strain