First-Principles Study on Elastic Properties and Electronic Structures of Ti-Based Binary and Ternary Shape Memory Alloys

The elastic properties and electronic structure of B2 phase binary TiM (M=Fe, Co, Ni, Pd, Pt and Au) and ternary Ti₅₀Ni_43.75Pd_6.25, Ti₅₀Ni_43.75Cu_6.25 shape memory alloys are studied by the plane-wave psedudopotential method within the local density approximation. The elastic constants and density of states are calculated. Our calculations show that the martensitic transformation behaviour of these alloys is closely related to their elastic properties. The Ti d DOS at the Fermi level is mainly
responsible for the B2 phase stability of these alloys.