Molecular dynamics simulations of amorphous Ni-P alloy formation by rapid quenching and atomic deposition

R Bruning and DA Brown and H Bera and N Jakse, JOURNAL OF PHYSICS- CONDENSED MATTER, 32, 154001 (2020).

DOI: 10.1088/1361-648X/ab6023

A combined experimental and simulation study is carried out to compare the properties of amorphous Ni100-xPx alloys obtained by electroless deposition and rapid melt-quenching. The onset of crystallization of experimental electroless deposited amorphous films is measured by differential scanning calorimetry experiments. Classical molecular dynamics simulations using Embedded Atom Model-based interactions are performed to obtain glassy Ni-P by melt-quenching the liquid with various quenching rates, as well as via low-energy chemical deposition to mimic experimental electroless deposition. It is shown that the deposited amorphous and glassy states display similar short-range order. The amorphous deposit corresponds to a glassy state obtained with a cooling rate of 10(9) K s(-1), indicating that deposition yields generally more relaxed amorphous structures. The appearance of phosphorus-enriched surface on the simulated deposited thin film, comparable to experimental observations, is discussed.

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