Abstract
The S phase (Al2CuMg) is an important strengthening phase for the Al–Cu–Mg alloys, which are widely used in the aerospace and transportation industries. The commonly added alloying elements (Mn, Ti, Zr) and the impurity elements (Fe and Si) in the Al–Cu–Mg alloys are always found in the S phase. First-principles calculations based on the density functional theory (DFT) were used to investigate the influence of doping Mn, Ti, Zr, Fe and Si elements on the S phase. Key findings demonstrated that these elements prefer to occupy different atomic sites in the S phase. Ti and Zr improved the structural stability of the S phase. The bulk modulus of the Fe, Si, Ti and Zr doped S phases becomes larger than that of the pure S phase. Both the crystal and electronic structures of the S phase are affected by the dopants. The results of this study provide a better theoretical understanding of the S phase, providing guidance for improved composition design and performance optimization of Al–Cu–Mg alloys.
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