The pursuit of high-performance, rare-earth-free magnetostrictive materials is crucial for advancing technologies in sensing, actuation, and microelectromechanical systems. Heusler alloys represent a promising, yet underexplored, class of materials for this purpose. In this work, we perform a systematic first-principles investigation of the magnetostrictive properties of 25 Co-based full Heusler alloys, ${\mathrm{Co}}_2\mathrm{YZ}$ (Y = V, Cr, Mn, Fe, Co; Z = Al, Ga, Si, Ge, Sn). Our screening identifies ten compounds with large predicted magnetostriction ($|{\lambda }_{001}|>100$ ppm), highlighted by ${\mathrm{Co}}_3\mathrm{Si}$ with a giant value of -966 ppm. Furthermore, we demonstrate two effective strategies for engineering magnetostriction: (i) tuning the Fermi level, which enhances the magnetostriction of ${\mathrm{Co}}_3\mathrm{Sn}$ to -905 ppm via Sb doping and (ii) amplifying the spin-orbit coupling, which boosts the magnetostriction of ${\mathrm{Co}}_2\mathrm{CrGa}$ to a colossal -1008 ppm through Re substitution. Our analysis reveals a general predictive rule, uncovering a linear relationship between the magnetostriction and the choice of the $Y$-site transition metal. This work not only identifies novel candidates for magnetostrictive applications, but also establishes clear, physically grounded design principles to accelerate the discovery of new functional magnetic materials.

Close

PrevNext

View figure in article

• Magnetostriction
• Heusler alloy
• Density functional calculations
• First-principles calculations