The structural and mechanical properties of the Pt-Ti and Ir-Ti systems.

Abstract

Ab initio plane wave based density functional calculations within the generalised gradient approximation (GGA) have been carried out on a wide range of phases and stoichiometries for the platinum-titanium (Pt-Ti) and iridium-titanium (Ir-Ti) alloy systems, using the Vienna Ab Initio Simulation Package (VASP) with projector augmented wave (PAW) potentials. For all of the phases in this work, the equilibrium structures were found by performing a full relaxation of the atoms. There were 20 di erent phases considered for varying atomic percentage compositions for each alloy system. Energy-volume calculations and heats of formations were used to determined the equilibrium structures at each atomice percentage composition and to determine if there were high temperature phases at that composition. The elastic constants and elastic moduli are calculated and the electronic structure and density of states (DOS) were considered to understand the hardness and stability properties of the alloys. For the Pt-Ti system, the low and high temperature phases at di erent compositions agreed with previously published results in the literature. Intermediate phases at 50% were also determined, in agreement with previous results. Alloying Pt with Ti resulted in a decrease in the bulk modulus, i.e. not adding strength to the metal. However, the shear modulus increased for most of the alloys compared to bulk Pt and it was found that in general, alloying may increase the resistance to shear. PtTi alloys were found to be ductile in nature, as with both constituent metals in their bulk form. In the Ir-Ti system, bulk Ir was found to have the highest bulk, shear and Young's modulus with each of these values decreasing with increasing percentage Ti in the alloy. IrTi alloys with 66.7% Ir composition or higher were found to be brittle in nature, similar in behaviour to bulk Ir; alloys with a higher percentage concentration of Ti were found to be ductile.