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Thermodynamic properties of fcc metals using reparameterized MEAM potentials

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Abstract

The modified embedded atom method (MEAM) potentials of Jin et al. (Appl Phys A 120:189, 2015) are reparameterized through fitting the available experimental data and ab initio results of several physical properties better for seven face-centered cubic metals, Ag, Al, Au, Cu, Ni, Pd, and Pt. Results for the structure stabilities, point defects, and phonon dispersion properties are in better agreement with the measured values than those from the original MEAM potentials, showing the reliability of the reparameterized potentials. Also, the thermodynamic properties for these metals are studied within the quasi-harmonic approximation. Calculation results for the temperature dependence of lattice constants, thermal expansion coefficients, molar heat capacities at constant volume and/or constant pressure, isothermal and adiabatic bulk moduli, Grüneisen parameters, and Debye temperatures are compared to those from the earlier embedded atom methods and ab initio method calculations as well as the experimental data.

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Authors and Affiliations

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

    Hak-Son Jin, Pom Song & Chung-Guk Jon

  2. Silicate Engineering Institute, National Academy of Sciences, Pyongyang, Democratic People’s Republic of Korea

    Jong-Chol Kim

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  1. Hak-Son Jin
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  2. Pom Song
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  3. Chung-Guk Jon
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  4. Jong-Chol Kim
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Jin, HS., Song, P., Jon, CG. et al. Thermodynamic properties of fcc metals using reparameterized MEAM potentials. Indian J Phys 95, 2553–2565 (2021). https://doi.org/10.1007/s12648-020-01921-1

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