Abstract
Gruneisen 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 Gruneisen parameter of bulk material. The newly developed thermodynamic model leads to temperature dependent analytical solutions of Gruneisen parameter and other thermo-mechanical properties including the Gruneisen 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 Gruneisen parameter and the results also verify the theoretical approach.
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