The Stability and Stiffness of TaNbHfZrTi Alloy from First Principles Simulation

摘要

Metallic alloys with superior mechanical and functional properties remain in high demand for the aerospace industry. A new strategy for achieving stable, multi-component, high-temperature alloys has recently been proposed. It has been reported from experiment that the new refractory alloy, TaNbHfZrTi, has predominantly a single-phase body-centered cubic (BCC) structure. The alloy has high compression yield strength, good RT ductility, considerable strain hardening, and homogeneous deformation. To compare the experimental results, we performed the first principles density functional theory simulation on the TaNbHfZrTi system. The bulk modulus, electronic structure, optical property, and thermal dynamics property are reported.