The intrinsic stacking fault (ISF) energies and elastic properties of pure Al with several common alloying elements (Be, Mg, Sc, Y, Ce) were studied by the first- principles calculations. It was found that Be increased the ISF energy of Al, and other atoms decreased the corresponding ISF energies. The underlying mechanism of the effects alloying atoms on the ISF energies of pure Al was explored from the aspect of electron density distribution involving both qualitative and quantitative analyses. In addition, the elastic properties including bulk modulus (B), shear modulus (G), Young’s modulus (E), B/G, Cauchy pressure (C₁₂-C₄₄), Poisson’s ratio (υ) and anisotropy (A) were calculated to study the mechanical behaviors of the alloyed pure Al. These results can provide theoretical guidance to the design of Al-based alloys.

通过第一性原理计算研究了具有几种常见合金元素（Be，Mg，Sc，Y，Ce）的纯Al的固有堆垛层错（ISF）能量和弹性特性。发现增加Al的ISF能量，其他原子减少相应的ISF能量。从涉及定性和定量分析的电子密度分布的方面，探讨了使原子合金化对纯Al的ISF能量的影响的潜在机理。另外，弹性特性包括体积模量（B），剪切模量（G），杨氏模量（E），B / G，柯西压力（C ₁₂ -C ₄₄），计算泊松比（υ）和各向异性（A），以研究合金化纯Al的力学行为。这些结果可为铝基合金的设计提供理论指导。