  In the present work, the ideal shear strength (Tis) of dilute Ni34XZ ternary
alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by
first-principles calculations based on density functional theory (DFT) in terms
of pure alias shear deformations. The results show that within the
concentration up to 8.3% of the alloying elements, Tis increases with
composition in binary systems with Mn, Fe, Co in ascending order, and decreases
with composition with Nb, Si, Mo, Ti, Al, Cr in descending order. Combined with
Ni34XZ in the present work and Ni11X in the literature from DFT-based
calculations, the composition dependence of Tis in binary and ternary systems
is modeled using the CALculation of PHAse Diagrams (CALPHAD) approach
considering lattice instability, indicating that atomic bonding strength
significantly influences Tis. Furthermore, correlational analyses show that
Burgers vector and elastic constant C11 affect Tis the most out of the
elemental features.
