Impact of Ge, Ga, and Al doping on the mechanical properties and anisotropy of Cr₃Si: a first-principles investigation

The mechanical properties of cubic Cr₃Si doped with Ge, Ga, and Al are systematically investigated using first-principles calculations based on density functional theory. We examine the effects of doping on the lattice constants, formation enthalpies, elastic moduli, wave velocities, Debye temperature, and mechanical anisotropy to understand how these dopants influence the structural stability and mechanical behavior of Cr₃Si. Our results indicate that doping with Ge, Ga, and Al lead to an increase in lattice constants, reflecting lattice expansion. Despite the negative formation enthalpies across all doped configurations, indicating thermodynamic stability, higher dopant concentrations reduce the stability of the alloys. The elastic moduli, including bulk modulus, shear modulus, and Young's modulus, decrease with increasing dopant concentration, suggesting a reduction in mechanical stiffness and rigidity. Wave velocity and Debye temperature also grow smaller, further indicating a softer material structure with diminished thermal conductivity. Additionally, the study reveals that Al and Ga doping significantly increases mechanical anisotropy, as demonstrated by the anisotropy indices and three-dimensional contour analyses. In contrast, Ge maintains a more isotropic mechanical behavior, making it the most favorable dopant for applications requiring balanced mechanical and thermal properties. These findings provide critical insights into the design and optimization of Cr₃Si-based materials, highlighting the trade-offs between mechanical strength, anisotropy, and other functional properties introduced by doping. The results underscore the potential of tailoring Cr₃Si alloys for specific high-performance applications where directional mechanical properties and thermal stability are of paramount importance.