The effects of aluminum or scandium on the toughness, density and phase stability of iridium, platinum, rhodium and palladium

Abstract

The effects of the substitution of aluminum or scandium on the density, toughness as well as the stability of the phases formed by such an addition on platinum, iridium, rhodium and palladium metals were evaluated with the density functional quantum mechanical calculation methods. All the metals had four atoms per formula unit. When one atom (25%) of the metals was substituted with aluminum or scandium, the densities reduced by about 42% (platinum with aluminum); about 32% (palladium with aluminum) and about 36% (rhodium with aluminum). The density drop was about 41% (platinum with scandium); about 33% (rhodium with scandium) and about 29% (palladium with scandium). Both aluminum and scandium led to a debilitating reduction in the toughness of platinum and rhodium, while the toughness of iridium and palladium were systematically improved. The substitution of some atoms of platinum with scandium was predicted with highest prospects on the account of improved density, toughness and structure stability.

Keywords: Density, Toughness, Platinum, Palladium, Rhodium, Iridium