ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W

M. Čák, T. Hammerschmidt, J. Rogal, V. Vitek, R. Drautz.

Journal of Physics: Condensed Matter, 26, 195501, (2014)

Bond-order potentials (BOPs) are based on the tight-binding approximation for determining the energy of a system of interacting atoms. The bond energy and forces are computed analytically within the formalism of the analytic BOPs. Here we present parametrizations of the analytic BOPs for the bcc refractory metals Nb, Ta, Mo and W. The parametrizations are optimized for the equilibrium bcc structure and tested for atomic environments far from equilibrium that had not been included in the fitting procedure. These tests include structural energy differences for competing crystal structures; tetragonal, trigonal, hexagonal and orthorhombic deformation paths; formation energies of point defects as well as phonon dispersion relations. Our tests show good agreement with available experimental and theoretical data. In practice, we obtain the energetic ordering of vacancy, [1 1 1], [1 1 0], and [1 0 0] self-interstitial atom in agreement with density functional theory calculations.

Keyword(s): bond order potentials; refractory materials
DOI: 10.1088/0953-8984/26/19/195501
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