A key property for the design of new shape memory alloys is their working temperature range that depends on their transformation temperature T0. In previous works, T0 was predicted using a simple linear regression with respect to the energy difference between the parent and the martensitic phases, [Formula: see text]E[Formula: see text]. In this paper, we developed an accurate method to predict T0 based on machine learning assisted by the first-principles calculations. First-principles calculations were performed on 15 shape memory alloys; then, we proposed an artificial neural network method that used not only computed [Formula: see text]E[Formula: see text] but also bulk moduli as input variables to predict T0. The prediction error of T0 was improved to 49 K for the proposed artificial neural network compared with 188 K for simple linear regression.
Magnetic anisotropy energy of ferromagnetic shape memory alloys Ni2X(X=Fe, Co)Ga by first-principles calculations
