A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability

F Baras and O Politano and YW Li and V Turlo and S Zharkov, NANOMATERIALS, 13, 2134 (2023).

DOI: 10.3390/nano13142134

Nanometric multilayers composed of immiscible Ag and Ni metals were investigated by means of molecular dynamics simulations. The semi- coherent interface between Ag and Ni was examined at low temperatures by analyzing in-plane strain and defect formation. The relaxation of the interface under annealing conditions was also considered. With increasing temperature, a greater number of atomic planes participated in the interface, resulting in enhanced mobility of Ag and Ni atoms, as well as partial dissolution of Ni within the amorphous Ag. To mimic polycrystalline layers with staggered grains, a system with a triple junction between a silver single layer and two grains of nickel was examined. At high temperatures (900 K and 1000 K), the study demonstrated grain boundary grooving. The respective roles of Ni and Ag mobilities in the first steps of grooving dynamics were established. At 1100 K, a temperature close but still below the melting point of Ag, the Ag layer underwent a transition to an amorphous/premelt state, with Ni grains rearranging themselves in contact with the amorphous layer.

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