Grüneisen parameter and its related thermodynamic parameters dependence on size of si nanoparticles

Abstract EN

The size effects on the Grüneisen parameter was calculated which based on the ratio number of surface atoms to that of its internal, using the bulk Grüneisen parameter γ(∞) modified to include its related size dependent parameters and applied to Si.

It was found that the nanoscale size values of Grüneisen parameter γ(r) dropped when the size decreased from its bulk value of 0.685 to zero for the 5nm diameter nanoparticles.

Size effects substantially influence the thermodynamic behavior of nanocrystals.

It was found that the lattice thermal expansion, molar volume and bulk modulus drop while the specific heat was rised when the size was decreased.

The relation between the mass density effects on bulk modulus was also discussed.

The theoretical predictions agreed well with the other theoretical results of Grüneisen parameter, and with the available experimental and computer simulation results for other thermodynamic parameters.