Characterization of the Al-Ga solid-liquid interface using classical and ab initio molecular dynamics simulation

JL Kern and PR Barry and BB Laird, PHYSICAL REVIEW MATERIALS, 4, 043604 (2020).

DOI: 10.1103/PhysRevMaterials.4.043604

We present a detailed characterization of the structure and transport properties of aluminum-gallium solid-liquid interfaces using classical molecular-dynamics simulation and an embedded-atom model. In addition, ab initio molecular-dynamics simulations are performed to confirm the structural results from the classical force field. For the (100), (110), and (111) Al crystal orientations, we calculate density, potential energy, stress, and diffusion constant profiles as well as a two- dimensional Fourier analysis of the interfacial layers. We find that, for each crystal orientation, the first one to two layers of the Ga liquid have a lateral structure that is commensurate with the underlying Al substrate. Ab initio molecular-dynamics simulations of a smaller system size for the (100) and (111) orientations were also performed. The results support the liquid absorption behaviors from the larger scale classical simulations.

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