  First-principles-based materials screening is systematically performed to
discover new combinations of chemical elements possibly making shape-memory
alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the
parent phases, and the 2H and 6M structures are considered as the martensitic
phases. 3,384 binary and 3,243 ternary alloys (6,627 in total) with
stoichiometric composition ratios are investigated by the materials screening
in terms of energetic and dynamical stabilities of the martensitic phases as
well as structural compatibility between the parent and the martensitic phases.
187 alloys are found to survive after the screening. Some of the surviving
alloys are constituted by the chemical elements already widely used in SMAs,
but other various metallic elements are also found in the surviving alloys. The
energetic stability of the surviving alloys is further analyzed by comparison
with the data in Materials Project Database (MPD) to examine the alloys which
may occur phase separation or transition.
