The Molecular Orbital Approach to Titanium Alloy Design

The molecular orbital approach to alloy design is reviewed in this paper. This approachis based on the electronic structure calculations by the DV-Xα cluster method. New alloyingparameters are obtained for the first time by the calculations of titanium alloys and used for theprediction of phase stability and alloy properties. For example, it is shown that any titanium alloycan be classified into either the α, or α+β, or β type from the alloy composition by using the newalloying parameters. The corrosion resistance is also treatable along this approach. This theoreticalapproach is useful for the practical design of biomedical titanium alloys.