ENERGY EFFECTS AND CHARGE-TRANSFER IN METAL PHYSICS - MODELING IN REAL SPACE

A physical basis is presented for the widely applied empirical model for energy effects in metallic systems, which describes those energy effects in terms of interfacial energies between metal atomic cells. Experimental information on the Mossbauer isomer shift in alloys supports the two-term description of the atomic model for interfacial energies and alloy heats of formation. The presence of a charge transfer of the order of 0.5 el/at in case DELTA-phi* = 1 is corroborated. There is quantitative support for an electron density mismatch term leading to intra-atomic electron conversion. The third term in the empirical formula for enthalpy effects in alloys, only occurring in combinations of transition metals with polyvalent non-transition metals, is attributed to intra-atomic electronic pressure relaxation.