The effect of dopant incorporation on the elastic properties of Ti metal

摘要

The effect of dopant atoms on the structural and elastic properties of a titanium is examined through the use of density functional theory. The effect of 66 dopant atoms, from H through the third row transition metal elements, were considered in this study. In all cases the dopant concentration was approximately 3 at%, with substitutional incorporation investigated for all atoms considered and interstitial incorporation investigated for a smaller subset of elements. Interstitial incorporation was calculated to be more energetically favourable for the elements H, B to F, S and Cl with these dopants coordinating octahedrally with the surrounding Ti atoms, while substitutional incorporation was found to be more stable for the other elements. The five independent single crystal elastic constants are calculated, along with the bulk and shear moduli. The energetics and mechanically stability associated with the alloying of various dopants is also discussed.