Improvement of Mechanical Properties of β-AlSiFe Phase by Doping Transition Metals (M = Cr, Mn, V, Ti, and Zr): A First-Principles Study

To enhance and modulate the mechanical properties of the β-AlSiFe (Al9Si2Fe2) phase, we conducted first-principles calculations to investigate the impact of transition metal (M = Cr, Mn, V, Ti, and Zr) doping on the structural stability and mechanical characteristics of the β-AlSiFe phase. The results reveal a transformation in the crystal system from monoclinic to triclinic after M doping. Specifically, Ti-Al-4 (− 0.309 eV) and Zr-Al-6 (− 0.305 eV) exhibit a lower enthalpy of formation compared to pure AlSiFe (− 0.304 eV), indicating their preferential formation over pure AlSiFe. In terms of mechanical properties, the Pugh’s ratio of Zr-Al-6 phase (1.413) demonstrates superior toughness compared to the pure AlSiFe phase (1.352). Moreover, Zr doping inhibits the fracture behavior of the tensile phase, leading to a remarkable 40