Energetics and structural effects of boron additive to intermetallic compound

Improving the low temperature ductility of the intermetallic compound γ-TiAl by alloying with small concentrations of an additive is of great practical importance. The difference in site selection energy of the additive plays an important role in the stability and behavior of the alloy. For boron in L10 TiAl, we have calculated the site selection energy using linearized combination of muffin-tin orbitals (LMTO) total energy calculations. For pure γ-TiAl, we found the equilibrium lattice structure by minimizing the total energy, and obtained good agreement with the experimental values. With the introduction of boron, a relaxation of the lattice around the boron additive is expected. For boron additives, the authors of this paper have calculated the forces on each atom leading to the minimization of the total energy as a function of the ionic positions in order to obtain the true stable structure of the alloy