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采用基于密度泛函理论的第一性原理,计算了Al-La与Al-Y二元合金中金属间化合物的基态特征,在此基础上,研究了稀土La与Y元素在Al中的溶解度,并计算了稀土铝合金中优先析出相的弹性模量。结果表明,Al-La和Al-Y过饱和固溶体中,优先析出相分别为Al_(11)La_3(IMMM)和Al_3Y(R-3M),且最稳定相均为Al_2RE金属间化合物。对于含有微量稀土元素的铝合金在实验中常见的优先析出相,Al_3Y(R-3M)较Al_3Y(PM-3M)和Al_(11)La_3(IMMM)具有更好的稳定性和强化效果。La和Y在Al中的溶解度计算结果显示,与La相比,Y在Al中具有较高的溶解度。
Based on the first principle of density functional theory (DFT), the ground state characteristics of intermetallic compounds in Al-La and Al-Y binary alloys were calculated. On the basis of this, the solubility of rare earth La and Y in Al was studied. The elastic modulus of the preferentially precipitated phase in the rare earth aluminum alloy was calculated. The results show that the preferentially precipitated phases are Al_ (11) La_3 (IMMM) and Al_3Y (R_3M), respectively, and the most stable phases are Al_2RE intermetallics in Al-La and Al-Y supersaturated solid solutions. Al_3Y (R-3M) has better stability and strengthening effect than Al_3Y (PM-3M) and Al_ (11) La_3 (IMMM) for aluminum alloys containing trace rare earth elements. Solubility calculations of La and Y in Al show that Y has a higher solubility in Al than La.