In the precipitation of ${\beta }^{″}$ phase in Al-Mg-Si and Guinier-Preston-Bagaryatsky (GPB) zone in Al-Cu-Mg alloys, columns of atoms shifting phenomenon was reported as an important step for the displacive phase transition. We build an atomic crystal model and use first-principles calculation to simulate the displacive phase transitions in the aluminum alloys. We show that the model could be successfully applied in explaining experimental results of the phase transitions of early-stage precipitation in both Al-Mg-Si and Al-Cu-Mg alloys. Then we use the model to predict the promising ternary aluminum alloys that may have similar displacive phase transitions at early-stage of aging. The first-principles method and the database of displacive phase transition identified here enrich the theory of phase transitions in atomic-scale materials and help design novel aluminum alloys with early-stage aging hardening.

在降水中 ${\beta }^{”}$在 Al-Mg-Si 和 Guinier-Preston-Bagaryatsky (GPB) 区的 Al-Cu-Mg 合金相中，原子列移动现象被报道为位移相变的重要步骤。我们建立了一个原子晶体模型并使用第一性原理计算来模拟铝合金中的位移相变。我们表明该模型可以成功地应用于解释 Al-Mg-Si 和 Al-Cu-Mg 合金中早期析出相变的实验结果。然后我们使用该模型来预测在时效早期可能具有类似位移相变的有前途的三元铝合金。