Reaction characteristics of Ni-Al nanolayers by molecular dynamics simulation

Gwan Yeong Jung; Woo Cheol Jeon; Sukbin Lee; Sang-Hyun Jung; Soo Gyeong Cho; Sang Kyu Kwak

Journal of Industrial and Engineering Chemistry, Vol.57, 290-296, January, 2018

DOI10.1016/j.jiec.2017.08.035 Export Citation

Reaction characteristics of Ni-Al nanolayers by molecular dynamics simulation

Gwan Yeong Jung, Woo Cheol Jeon, Sukbin Lee¹, Sang-Hyun Jung², Soo Gyeong Cho², and Sang Kyu Kwak^†

School of Energy and Chemical Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Republic of Korea
¹School of Materials Science and Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Republic of Korea
²The 4th Research and Development Institute, Agency for Defense Development (ADD), Yuseong P.O. Box 35-7, Daejeon 34060, Republic of Korea

E-mail:

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.

Keywords:Reaction characteristics;Ni-Al nanolayers;Molecular dynamics;Stoichiometry;Ignition temperature

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