Spatial chemistry of the aluminium—platinum compounds: a quantum chemical approach

Abstract

It was shown by quantum chemical calculations (TB-LMTO-ASA) for the compounds of the system aluminium—platinum that the Bader's atomic volumes and charges of platinum and aluminium atoms change with the concentration. This behaviour is in contrast to Vegard's approach which assumes constant volume increments of the constituents in the whole concentration region. Introduc ing the variation of the atomic volume with the composition extends the Vegard's approach and allows non-linear and even non-monotonic slope of the atomic volume vs concentration dependency, which is observed experimentally in several systems.