Theoretical Study of the Competition Mechanism of Alloying Elements in L12-(Nix1Crx2Cox3)3Al Precipitates

The impact of variations in the content of single alloying element on the properties of alloy materials has been extensively discussed, but the influence of this change on the content of multiple alloying elements in the alloy materials has been disregarded, as the performances of alloy materials should be determined by the collective influence of multiple alloying elements. To address the aforementioned issue, the present study conducted a comprehensive investigation into the impact of variations in the content of alloying elements, namely Ni, Cr, and Co, on the structural and mechanical properties of L12-(Nix1Crx2Cox3)3Al precipitates using the high-throughput first-principles calculations and the partial least squares (PLS) regression, and the competitive mechanism among these three elements was elucidated. The findings demonstrate that the same alloying element may exhibit opposite effects in both single element analysis and comprehensive multi-element analysis, for example, the effect of Ni element on elastic constant C11, and the influence of Cr element on Vickers hardness and yield strength. The reason for this is that the impact of the content of other two alloying elements is ignored in the single element analysis. Meanwhile, the Co element demonstrates a significant competitive advantage in the comparative analysis of three alloying elements for different physical properties. Therefore, the methodology proposed in this study will facilitate the elucidation of competition mechanisms among different alloy elements and offer a more robust guidance for experimental preparation.