Binary, ternary and quaternary compound formeronformer prediction via Mendeleev number

摘要

A significant breakthrough has been achieved in the design of new materials by using materials databases, semiempirical approaches and neural networks. It was found in the present work that a nonlinear expression involving one elemental property parameter can be used to predict, with an overall accuracy exceeding 99 percent, the occurrence of a compound for any binary, ternary or quaternary system. This elemental property parameter, referred to as the Mendeleev number, was conceived by D.G. Pettifor in 1983 to group binary compounds by crystal structures. The immediate profit of this discovery is the obvious savings, in time and resources, relative to the investigation of yet-to-be-studied, materials systems. In the longer term the relation found here will make it possible to better define the search space for the development of new materials and encourage attempts to predict more specific information such as stoichiometries, crystal structures and physical properties.