Temperature dependent Grüneisen parameter

Abstract

Grüneisen parameter is one of the most valuable quantities in thermodynamics, which links the material properties of bulk modulus, heat capacity at constant volume, thermal expansion coefficient, and volume together. A new thermodynamic model of temperature-dependent potential energy is proposed here to investigate the temperature dependent Grüneisen parameter of bulk material. The newly developed thermodynamic model leads to temperature dependent analytical solutions of Grüneisen parameter and other thermo-mechanical properties including the Grüneisen equation of state. Molecular dynamics simulations are conducted on single crystalline Ni, Cu, and Au bulk crystals and the simulation results verify the newly developed thermodynamic model and quantitively evaluate the theoretically derived physical quantities. In addition, the Debye model is also employed in the study of temperature dependent Grüneisen parameter and the results also verify the theoretical approach.