On the transferability of classical pairwise additive atomistic force field to the description of unary and multi-component systems: applications to the solidification of Al-based alloys
JR Castillo-Sanchez and A Rincent and AE Gheribi and JP Harvey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22605-22623 (2022).
Multi-component and multiphasic materials are continually being developed for electronics, aircraft, automotive, and general applications. Integrated Computational Materials Engineering (ICME) is a multiple-length scale approach that greatly benefits from atomistic scale simulations to explore new alloys. Molecular Dynamics (MD) allows to perform large-scale simulations by using classical interatomic potentials. The main challenge of using such a classical approach is the transferability of the interatomic potentials from one structure to another when one aims to study multi-component systems. In this work, the reliability of Zr, Al-Cu, Al-Cr and Al-Zr-Ti force field potentials is examined. It has been found that current interatomic potentials are not completely transferable due to the structure dependence from their parameterization. Besides that, they provide an appropriate description of unary and binary systems, notably for liquids, isotropic solids, and partially isotropic compounds. For solidification purposes, it has been found that coherent primary solidification of the FCC-phase in pure Al is highly dependent on the formalism to tune interatomic interactions. For Al-Cr alloys, the icosahedral short-range ordering (ISRO) increased by adding Cr to the melts. The different steps of solidification (formation of nuclei, effective germination of the alpha-Al phase and end of solidification) have been related to the evolution of the ISRO. The addition of Cr in melts prevented undercooling via icosahedral- enhanced nucleation of the alpha-Al phase. Precipitation of primary intermetallics in hyper-peritectic Al-Cr alloys was also tested. Contrary to classical thermodynamics predictions, alpha-Al phase was the primary precipitate for these alloys. This implies that Cr supersaturated the alpha-Al phase rather than forming intermetallic phases due to the high cooling rates.
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