Physical properties of some noble metal compounds from PAW-DFT calculations

Abstract

The heats of formation, shear modulus, fracture toughness, density and melting points of compounds formed between some noble metals and aluminum, scandium, hafnium and zirconium were evaluated by the ab initio quantum mechanical projector augmented wave (PAW) calculation methods, using the Density Functional Theory (DFT) approach. Out of 24 compounds investigated, 17 are predicted to be thermodynamically feasible. In comparison with Ni3Al, 13 out of the 17 thermodynamically stable compounds are predicted with better hardness. Better fracture toughness and melting points are also predicted in favour of these compounds, suggesting their potentials for engineering applications under extreme conditions.