Slip Resistance of Ti-Based High-Temperature Shape Memory Alloys

Titanium with Nb, Zr, and Ta alloying substitutions possesses high plastic slip resistance and high transformation strains upon bcc (b) to orthorhombic ða00Þ transformation. In the current study, we determine the critical resolved shear stress (CRSS) for slip in Ti alloyed for a wide composition range of Nb, Ta, and Zr. The CRSS is obtained with a proposed Peierls–Nabarro formalism incorporating the generalized stacking fault energy barrier profile for slip obtained from the first-principles Density Functional Theory (DFT) calculations. The CRSS for slip of the orthorhombic martensite increases from 80 to 280 MPa linearly with increasing unstable fault energy. The addition of tantalum is most effective in raising the energy barriers. We also demonstrate the composition dependence of the lattice parameters of both b and a00 crystal structures as a function of Nb, Ta, and Zr additions showing agreement with experiments. Using the lattice constants, the transformation strain is determined as high as 11 % in the [011] pole and its magnitude increases mainly with Zr addition.