Room-temperature superelasticity in Mg–Sc shape memory alloys revealed by first-principles calculations

The discovery of the Mg–Sc shape memory alloy system has become a milestone in the development of lightweight shape memory alloys. However, for the application scenarios with the highest demand at room temperature, the Mg–Sc alloy faces problems such as excessively low phase transition temperatures and poor room-temperature superelasticity, directly hindering the practical application of this new type of lightweight memory alloy. In this work, Mg–Sc based shape memory alloys with exceptional room temperature superelasticity have been screened for the first time utilizing Tm, phase transformation strain, and stress-strain curves. Co and Ge are selected as the most promising elements for improving Mg–Sc based alloys at room temperature. Furthermore, the mechanism behind the superelasticity of Mg–Sc alloy has been systematically unveiled and the average rate of energy change per unit time of the alloys was calculated for the first time. Co doped Mg–Sc based alloys exhibited the lowest variations in the average rate of energy change per unit time, Helmholtz free energy, and M1, along with a higher charge density between Co and Sc atoms. Additionally, a coupling effect between the d orbital of Co and Sc electrons and a lowered Fermi level was observed. These findings demonstrate that Co doping in Mg–Sc based alloys significantly reduces the superelastic hysteresis area and transformation driving force, and increases Tm and strain, thereby enhancing superelasticity. This research guides further studies and the design of new Mg–Sc based lightweight SMAs with outstanding superelasticity at room temperature.