Application of first principles theory to the design of advanced titanium alloys

First principles calculations have become a powerful tool to explore the physical and chemical properties of materials. It provides fundamental information in exploring and designing advanced materials as modern technologies. It has been successfully applied to predict new materials such as cubic BN, superconductors, electrode, and so on and also used to investigate material phenomena such as the mechanical properties, phase transformations, diffusion, and so on. Titaniumbased alloys have shown promising applications as a class of high-temperature structural materials due to their low density, high specific strength, and good high-temperature creep resistance. They have been applied as new-generation biomedical materials with relatively low modulus and non-toxicity. This chapter will focus on the application of first principles theory for developing new titaniumbased alloys. The methods to evaluate the mechanical properties, especially the elastic, and phase stability from first principles total energy calculations will be introduced. Applications of first principles to the design of new titanium alloys such as the high-strength titanium alloys and low-modulus titanium alloys will be discussed in detail combining with experimental researches.