Abstract
The functional stability of a shape memory alloy (SMA) may be related to its structural compatibility between the parent-phase and the martensitic-phase structures. In this study, we perform systematic first-principles calculations for 276 Ni–Ti-based ternary alloys to investigate their energetic stability as well as their structural compatibility between the parent- and the martensitic-phase structures. We analyze in detail the dependences of the energetics and structural properties on the additional element X, on X concentration, and on the replaced chemical element. Some X are found to energetically stabilize the B19 structures more than the B19′ structures at X concentrations above 6.25 at. %. It is also found that the B19–B2 martensitic transformation shows better structural compatibility than the B19′–B2 transformation for most of the investigated ternary Ni–Ti–X alloys. These alloys also tend to have better structural compatibility than binary equiatomic NiTi. Moreover, we screen the investigated alloys on the basis of their energetic stability and structural compatibility, and we identify 26 Ni–Ti–X alloys as possible SMAs with good functional stability. In this study, we reveal a strong potential of the computational design for improving the functional stability of Ni–Ti SMAs by alloying additional elements.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
