Equation of state parameters for stable and non-stable transition metal phases from universal binding energy relations

Remarkable regularities in the behaviour of the binding energy versus dista nce function (BEDF) of solids were reported years ago by Rose, Ferrante and Smith (RFS). in various phenomena, such as adhesion, chemisorption and bul k cohesion, it was possible to scale the binding energy and the interatomic distance so that data for various systems could be described by the same, "universal", binding energy relation (UBER). At the 1995 Ringberg Workshop on Unary Data (Calphad 19 (1995) 538) it was recommended that the RFS appro ach should be considered as an alternative for correlating and predicting c ohesive properties, as well as the parameters of the equation of state of s olids (EOS). This possibility has been explored by us, using theoretical in formation on the energy versus volume relations at zero kelvin that has bee n obtained in tight-binding linearized-muffin-tin-orbitals (TB-LMTO) calcul ations. The cohesive energy, equilibrium volume, bulk modulus and its press ure derivative (B-e') have been obtained for elements of the second row of the periodic table, viz, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd and Ag, in the bcc, fee and hcp structures. With this extensive database a critical test of the hypothesis of "universality" has been carried out. Moreover, the applicabi lity of the RFS approach in predicting B-e' has been examined. The results for stable phases have been compared with experimental data. Finally, the s tructure dependence of B-e' has been discussed, which is a key issue in dea ling with the EOS of non-stable structures of the elements.