Prediction of Properties of Intermetallics Using a Chemical Bonding Model

Materials with novel properties are needed for new technology developments. It is important to be able to predict which of the millions of multicomponent intermetallics might provide the desired properties. A single chemical bonding model, the Brewer-Engel, has provided reliable thermodynamic data for the metallic elements in a variety of crystal structures.[1] The model can be extended to intermetallics. An illustration of the calculations is available[2] for Al or Mg with transition metals forming intermetallics with binary CsCl structures. A number of publications will be available for similar calculations for a variety of crystal structures. The calculations will be extended to a variety of compositions and multicomponent systems. The present article will discuss the procedures that can be used to simplify the calculations, yet maintain reliable accuracy.