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

• DOI: 10.1016/j.ijmecsci.2021.106930
• Publication Date: 2021-11-23T00:57:34Z
• Authors: Anil Kunwar; Ensieh Yousefi; Xiaojing Zuo; Youqing Sun; David Seveno; Muxing Guo; Nele Moelans
• Keywords: Interface (matter)

Considering its application in developing Raney-type Ni catalysts and metal surface coatings, the study on growth behavior of Al3Ni2 intermetallic compound (IMC) at Al/Ni material interface is utmost importance. The present work integrates nanoscale molecular dynamics (MD) calculation with mesoscale phase field model for studying interfacial phenomena associated 1173.15 K. energies computed from MD are range 0.9–1.2 J/m2 FCC/IMC featuring as largest value IMC/LIQUID one lowest value. Phase parameters characterizing a varying energy formulation established to simulate 2D IMC grains. With help an atomistically informed model, it has been revealed that areas morphology obviously sensitive properties. methodologies results these multiscale simulations interfaced between Al microstructures offer complementary accelerated design route in-silico studies materials systems experimented high temperature.