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Extended Analytic Embedded-Atom Model for BCC Tantalum and Its Application to Determination of Gibbs Free Energy and Thermal Equation of State

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Abstract

To predict the physical behaviors of materials under the extreme condition such as high pressure and high temperature reasonably well, we extend embedded-atom model (EAM) by improving the analytic formalism of the functions of electron density and embedding energy based on the quantum–mechanical results of the electron density distribution in crystal lattice and the variation of energy with respect to the electron density. Employing the extended analytic EAM, we simulate the variation of the Gibbs free energy with respect to temperature, pressure and volume within the framework of the quasiharmonic approximation (QHA) based on the evaluation of the volume dependence of structure energy and phonon frequencies for body-centered cubic (bcc) tantalum (Ta). By minimizing the Gibbs free energy, we determine the thermal equation of state (EOS), the volume-pressure–temperature relation. All calculation results fit well to the experimental and other reliable theoretical calculation results, showing the reliability of the extended analytic EAM in the extended domains of volume, temperature and pressure.

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Authors and Affiliations

  1. Department of Energy Science, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea

    Mi-Ryong Jong, Pom Song, Chung-Guk Jon, Hak-Son Jin & Kwang-Hyok Kim

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  1. Mi-Ryong Jong
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  2. Pom Song
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  3. Chung-Guk Jon
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  4. Hak-Son Jin
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  5. Kwang-Hyok Kim
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Contributions

The first and second authors derived the formulae and wrote the code together. The third, fourth and fifth authors processed the calculation results and wrote the manuscript together.

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Correspondence to Chung-Guk Jon.

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Jong, MR., Song, P., Jon, CG. et al. Extended Analytic Embedded-Atom Model for BCC Tantalum and Its Application to Determination of Gibbs Free Energy and Thermal Equation of State. Int J Thermophys 43, 180 (2022). https://doi.org/10.1007/s10765-022-03107-9

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