Abstract
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/m2 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.
Highlights
Since Al3Ni2 intermetallic compound (IMC) is utilized in the preparation of Raney-type Ni catalysts, it is considered as an industrially important material and has been highlighted in Intermetallic Materials Processing in Relation to Earth and Space Solidification (IMPRESS) project [1,2,3,4,5,6,7,8,9,10,11,12,13]
The following conclusions can be derived from the study: i This work employs the mesoscale multi-phase field method for mathematical description of the spatio-temporal dynamics of AL3NI2 IMC phase at the interface of LIQUID (Al-rich) and face centered cubic (FCC) (Ni-rich) phases
Sixteen square Al3Ni2 IMC grains were initially introduced at the interface of LIQUID and FCC phases and the phase field simulation is performed at 1173.15 K to understand the structural evolution of these interfacial IMC grains
Summary
Since Al3Ni2 intermetallic compound (IMC) is utilized in the preparation of Raney-type Ni catalysts, it is considered as an industrially important material and has been highlighted in Intermetallic Materials Processing in Relation to Earth and Space Solidification (IMPRESS) project [1,2,3,4,5,6,7,8,9,10,11,12,13]. Because of the opaque nature of Al–Ni alloy, it is quite difficult to study the evolution of the interfacial IMC phases during the reactive wetting solely from experiments [17] In this context, multiscale computational models are essential tools to obtain a better understanding of the mechanisms of IMC growth at the interface. The interfacial energies computed from MD simulations are utilized in multi-phase field simulations for the study of the growth of Al3Ni2 IMC grains at the LIQUID/FCC interface. Atomistically informed multiphase field simulations of the growth of Al3Ni2 IMC grains at the interface of Al-rich LIQUID and Ni-rich FCC phases are performed at T = 1173.15 K. MD simulation is considered to be the most relevant approach to compute the interfacial properties at the nanoscale, and is chosen in this study for the calculation of the interfacial energies
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