Reaction characteristics of Ni-Al nanolayers by molecular dynamics simulation

We have performed molecular dynamics simulations to investigate the reaction characteristics of Ni-Al nanolayers by varying ignition temperature and bilayer thickness with three different compositions (1:1, 3:1, and 1:3) of Ni to Al. The overall sequence of reaction pathway was found to be unchanged by stoichiometry, but the reaction rate and the extents of intermixing varied by case. Also, the reaction kinetics and thermodynamics were quantitatively investigated by various structural and reaction conditions. Through this systematic study, the reaction characteristics of Ni-Al nanolayers were theoretically quantified, which can provide an insight into the fabrication of advanced Ni-Al nanolayer systems. (c) 2017 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.