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Phonon and thermodynamic properties of bcc transition metals using MEAM potentials

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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… Click to show full 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.

Keywords: thermodynamic properties; meam potentials; bcc transition; transition metals; phonon thermodynamic

Journal Title: Indian Journal of Physics
Year Published: 2019

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