Towards Accurate and Efficient Predictions of Martensitic Transition Temperatures for Shape Memory Alloys from First Principles
Shape memory alloys (SMAs) can remember and recover their original shapes upon heating due to the existence of a reversible martensitic transition (MT) between the high-temperature austenite (A) and low-temperature martensite (M) phases. The martensitic transition temperature (MTT) is a crucial characteristic of an SMA. SMAs have a wide range of potential applications in aerospace, civil engineering, bioengineering, etc., but their operating temperatures are limited by the available SMAs. MTT can be tuned by alloying a binary with other metals, and the multicomponent NiTi-based SMAs have attracted tremendous research efforts recently. It is not efficient to employ the trial-and-error method alone due to the dramatically increased complexity and possibilities in compositions, and thus reliable theory and accurate computations play an indispensable role in creating SMAs with desirable properties.