Considering its application in developing Raney-type Ni catalysts and in metal surface coatings, the study on the growth behaviour of Al${}_3$Ni${}_2$ intermetallic compound (IMC) at the Al/Ni material interface is of utmost importance. The present work integrates nanoscale molecular dynamics (MD) calculation with mesoscale phase field model for studying the interfacial phenomena associated with Al${}_3$Ni${}_2$ growth in Al/Ni interface at 1173.15 K. The interfacial energies computed from MD are in the range 0.9–1.2 J/m${}^2$ with FCC/IMC featuring as the interface with the largest value and IMC/LIQUID as the one with the lowest value. Phase field model parameters characterizing a varying interface energy formulation are established to simulate in 2D growth of interfacial IMC grains. With the help of an atomistically informed phase field model, it has been revealed that the phase areas and morphology are obviously sensitive to the interfacial properties. The methodologies and results of these multiscale simulations for IMC interfaced between Al and Ni microstructures offer the complementary and accelerated design route of in-silico studies for materials systems experimented at high temperature.

考虑其在开发 Raney 型 Ni 催化剂和金属表面涂层中的应用，Al 的生长行为研究${}_3$你${}_2$Al/Ni 材料界面处的金属间化合物 (IMC) 至关重要。目前的工作将纳米级分子动力学 (MD) 计算与中尺度相场模型相结合，以研究与铝相关的界面现象${}_3$你${}_2$ Al/Ni 界面在 1173.15 K 处的生长。从 MD 计算的界面能量在 0.9-1.2 J/m 范围内${}^2$其中FCC/IMC为最大值的接口，IMC/LIQUID为最低值的接口。建立表征不同界面能量公式的相场模型参数，以模拟界面 IMC 晶粒的二维生长。在原子学相场模型的帮助下，已经表明相面积和形态对界面性质明显敏感。这些针对铝和镍微结构之间界面的 IMC 多尺度模拟的方法和结果为在高温下试验的材料系统提供了补充和加速的硅内研究设计途径。