Efforts to improve the physical properties of alloys have generally proceeded in a quasiempirical way, but there is a need to improve on the trial and error approach particularly now that materials with special combinations of mechanical and electronic properties are required. As part of a programme to advance the design of intermetallics, a study has been made by researchers at The University of Texas at Austin of the phase stability for the three binary systems of the ruthenium-niobium-zirconium ternary system using first-principles methods (J. D. Becker and J. M. Sanchez, Mater. Sci. Eng., 1993, A170, (1–2), 161–167).

The accuracy in calculating properties such as Debye temperature, formation energy and solubility, without empirical input, highlights the potential of this approach to alloy development.