Phonon and thermodynamic properties of bcc transition metals using MEAM potentials

Abstract

Recently, Jin et al. (Appl. Phys. A 120:189, 2015) have improved the modified embedded atom method (MEAM) potentials for metals. The validity of those potentials for the body-centered cubic (bcc) transition metals, Cr, Fe, Mo, Nb, Ta, V, and W, is examined by reproducing the phonon and thermodynamic properties, studied both experimentally and theoretically a lot. The phonon dispersion curve and density of states are plotted. Also, several thermal properties, including the linear thermal expansion coefficient, molar heat capacity at constant volume, Debye temperature, and Grüneisen parameter, are calculated within the quasiharmonic approximation. All results are discussed in light of available calculated and measured data. Though some discrepancies are observed in the individual results, the phonon and thermodynamic properties considered here are predicted reasonably well by the present model for these metals on the whole.

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Correspondence to Hak-Son Jin.

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Jong, G., Song, P. & Jin, H. Phonon and thermodynamic properties of bcc transition metals using MEAM potentials. Indian J Phys 94, 753–766 (2020). https://doi.org/10.1007/s12648-019-01497-5

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Keywords

  • EAM
  • MEAM
  • Bcc transition metal
  • Phonon dispersion relation
  • DOS
  • Thermodynamic property
  • QHA

PACS Nos.

  • 61.72.jd
  • 71.20.Be
  • 63.20.Dj