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基于微观相场模型和第一性原理方法模拟了Ni75Al14Mo11合金在不同弹性畸变能常数下的相变过程。当弹性畸变能从无到有时,沉淀相形貌由椭圆状变为块状,分布由不规则随机排列变为沿弹性“软”方向规则排列,具有一定方向性;弹性畸变能对短程DO22有序相的析出有抑制作用,并且对沉淀粗化过程的影响要大于对析出过程的影响;弹性畸变能对沉淀相的有序化及原子簇聚的影响并不是随着其增加而简单的起抑制或促进作用,而是与其取值范围有关。在相同的外界条件下,Ni、Al元素形成Ni3Al要比Ni、Mo元素形成Ni3Mo容易,导致Ni75Al14Mo11合金在1073 K时效下较易析出Ni3Al。
The phase transition of Ni75Al14Mo11 alloy under different elastic distortion energy constants was simulated based on the microscopic phase field model and the first-principles method. When the elastic distortion can reach from scratch, the morphology of the precipitated phase changes from oval to block, and the distribution changes from irregular to random along the direction of the elastic “soft ” direction, with a certain direction; elastic distortion of short-range DO22 has an inhibitory effect on the precipitation of the ordered phase, and has a greater influence on the precipitation coarsening process than the precipitation process. The effect of the elastic distortion energy on the ordering and atomic clustering of the precipitated phase is not as simple as increasing Of the inhibition or promotion, but with its value range. Under the same external conditions, the formation of Ni3Al by Ni and Al is easier than the formation of Ni3Mo by Ni and Mo, which results in the easy precipitation of Ni3Al at 1073K.