INTER-ATOMIC POTENTIALS FROM EXPERIMENTAL PHONON-SPECTRA .1. PROTOTYPES

The systematic procedure developed by Brosens et al. to derive the interatomic pair potential from the experimental phonon spectra is modified and generalized to cover a variety of metals. A set of metals (Na, K, Al, Cu, Fe) is investigated as prototypes for the general class of simple, noble, and transition metals. Comparisons are made between this potential and other potentials including those obtained from liquid metal structure factor data and pseudopotential theory. Reliability of the potentials is argued on the basis of comparison with experimental data, reliable theoretical potentials (where available), and internal consistency. The potentials are not recommended in modeling defects (vacancies, cracks) which introduce large inhomogeneities in the electron density. Copyright © 1979 WILEY‐VCH Verlag GmbH & Co. KGaA