An empirical potential energy function, comprising two- and three-body terms, was derived for the rare-earth element ytterbium, by fitting parameters to the phonon dispersion curves, elastic constants, lattice energy and lattice distance of the face-centred-cubic phase of Yb. This potential reproduces the structural data for fcc Yb, including the negative Cauchy pressure, and correctly accounts for the metastable bcc phase. The bcc phonon dispersion curves (not then available in the literature) and the activation energy for the Bain transformation between the fcc and bcc phases were predicted. The surface energies and relaxations of the high-symmetry surfaces of fcc Yb ((111), (100) and (110)) were calculated for the first time. Furthermore, it was predicted that the (110) surface of Yb was stable with respect to the 1 x 2 missing-row reconstruction.

An Empirical Many-Body Potential Energy Function for Modelling Ytterbium. H.Cox, R.L.Johnston, A.Ward: Journal of Physics - Condensed Matter, 1998, 10[42], 9419-29