A novel Ni-based alloy design: Composition-structure-property interplay and microscopic deformation mechanisms

YX Ge and Q Gao and JQ Ren and YK Wu and Q Wang and DN Gao and JC Li and HT Xue and XF Lu, JOURNAL OF ALLOYS AND COMPOUNDS, 1039, 183372 (2025).

DOI: 10.1016/j.jallcom.2025.183372

By systematically regulating alloy compositions, optimizing microstructural architectures, and deeply analyzing their deformation mechanisms, the development of novel high-performance alloys has emerged as a crucial approach in current materials research and innovation. In this study, combined with molecular dynamics calculation and experimental strategy, the shear modulus (G) and generalized stacking fault energy (GSFE), which are the two key factors determining the strength and plasticity of materials, are taken as key criterias to rapidly design Ni-based alloys with enhanced strength-ductility combinations. Guided by this screening, the alloy Ni56Cr13Co19Al5Fe7 was identified as possessing the most favorable predicted properties and was subsequently fabricated via vacuum arc melting. Experimental characterization of the as-cast alloy revealed exceptional tensile properties, combining high strength with superior ductility. Molecular dynamics calculations indicated a synergistic activation of transformation-induced plasticity (TRIP) and twinning-induced plasticity (TWIP) mechanisms underpinning the alloy's outstanding performance. Furthermore, this work elucidates the microstructural deformation mechanisms associated with optimized G and GSFE and establishes the influence of composition on phase formation. Beyond the specific Ni56Cr13Co19Al5Fe7 alloy, this research provides a robust, generalizable methodology for the accelerated computational design and experimental validation of high-performance structural materials.

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