Multi-phase field simulation of Al3Ni2 intermetallic growth at liquid Al/solid Ni interface using MD computed interfacial energies. (1st February 2022)

• Record Type: Journal Article
• Authors: Kunwar, Anil; Yousefi, Ensieh; Zuo, Xiaojing; Sun, Youqing; Seveno, David; Guo, Muxing; Moelans, Nele
• Is Part Of: International journal of mechanical sciences. Volume 215(2022)
• Publication Date: 2022-02-01
• Subjects: Interfacial energy -- Molecular dynamics -- Phase field method -- Al3Ni2 IMC -- Multiscale simulation; Mechanical engineering -- Periodicals; Génie mécanique -- Périodiques; Mechanical engineering; Maschinenbau; Mechanik; Zeitschrift; Periodicals; 621.05
• DOI: 10.1016/j.ijmecsci.2021.106930
• Languages: English
• ISSNs: 0020-7403

Abstract

Abstract: Considering its application in developing Raney-type Ni catalysts and in metal surface coatings, the study on the growth behavior 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 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. Graphical abstract: Highlights: Interfacial energies computed using molecular dynamics. Atomistically informed phase field simulation of growing IMC grains. Comparison made between varying interface energy (VIE) and constant interface energy (CIE) models. IMC area and morphology affected by interfacial properties.