Multi-phase field simulation of Al3Ni2 intermetallic growth at liquid Al/solid Ni interface using MD computed interfacial energies

A Kunwar and E Yousefi and XJ Zuo and YQ Sun and D Seveno and MX Guo and N Moelans, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 215, 106930 (2022).

DOI: 10.1016/j.ijmecsci.2021.106930

Considering its application in developing Raney-type Ni catalysts and in metal surface coatings, the study on the growth behavior of Al3Ni2 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 Al3Ni2 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 the 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.

Return to Publications page