  The present work examines the effect of alloying elements (denoted X) on the
ideal shear strength for 26 dilute Ni-based alloys, Ni$_{11}$X, as determined
by first-principles calculations of pure alias shear deformations. The
variations in ideal shear strength are quantitatively explored with
correlational analysis techniques, showing the importance of atomic properties
such as size and electronegativity. The shear moduli of the alloys are affirmed
to show a strong linear relationship with their ideal shear strengths, while
the shear moduli of the individual alloying elements were not indicative of
alloy shear strength. Through combination with available ideal shear strength
data on Mg alloys, a potential application of the Ni alloy data is demonstrated
in the search for a set of atomic features suitable for machine learning
applications to mechanical properties. As another illustration, the predicted
Ni ideal shear strengths play a key role in a predictive multiscale framework
for deformation behavior of single crystal alloys at large strains, as shown by
simulated stress-strain curves.

Materials Science