First-principles high-throughput screening of shape-memory alloys based on energetic, dynamical, and structural properties

摘要

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