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Temperature dependent Grüneisen parameter

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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.

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Authors and Affiliations

  1. Materials Genome Institute, Shanghai University, Shanghai, 200444, China

    Xun Zhang, Sheng Sun, Tao Xu & TongYi Zhang

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  1. Xun Zhang
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  2. Sheng Sun
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  3. Tao Xu
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  4. TongYi Zhang
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Corresponding authors

Correspondence to Tao Xu or TongYi Zhang.

Additional information

This work was supported by the National Key R&D Program of China (Grant No. 2017YFB0701604), and the National Natural Science Foundation of China (Grant Nos. 11672168 & 11802169).

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Zhang, X., Sun, S., Xu, T. et al. Temperature dependent Grüneisen parameter. Sci. China Technol. Sci. 62, 1565–1576 (2019). https://doi.org/10.1007/s11431-019-9526-3

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