Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles-based materials screening is systematically performed to investigate the intermetallic compounds with the martensitic phases by focusing on energetic and dynamical stabilities as well as structural compatibility with the parent phase. 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. In total, 3384 binary and 3243 ternary alloys with stoichiometric composition ratios are investigated. It is found that 187 alloys 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 whose martensitic structures may cause further phase separation or transition to the other structures.

就功能稳定性而言，形状记忆合金（SMA）需要在母相和马氏体相之间具有良好结构相容性的马氏体相变。在这项研究中，系统地进行了基于第一原理的材料筛选，通过关注能量和动力学稳定性以及与母相的结构相容性来研究具有马氏体相的金属间化合物。B2，D0 ₃和L2 ₁晶体结构被认为是母相，而2H和6M结构被认为是马氏体相。总共研究了具有化学计量组成比的3384二元和3243三元合金。筛选后发现存在187种合金。一些尚存的合金是由SMA中已广泛使用的化学元素构成的，但尚存的合金中还发现了其他各种金属元素。通过与材料项目数据库（MPD）中的数据进行比较，进一步分析了幸存合金的能量稳定性，以检查其马氏体结构可能引起进一步相分离或过渡到其他结构的合金。