TITLE

Enhanced reactivity of nanoenergetic materials: A first-principles molecular dynamics study based on divide-and-conquer density functional theory

AUTHOR(S)
Shimojo, Fuyuki; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya
PUB. DATE
July 2009
SOURCE
Applied Physics Letters;7/27/2009, Vol. 95 Issue 4, p043114
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Integration of nanowires and nanoparticles of energetic materials into semiconducting structures is giving birth to “nanoenergetics-on-a-chip” technology. Understanding and controlling the reactions of nanoenergetic materials pose a theoretical challenge for combining quantum-mechanical accuracy with large scales to capture nanostructural effects. Recent developments in linear-scaling density functional theory have set a stage for first-principles molecular dynamics simulation of thermite reaction at an Al/Fe2O3 interface. Here, we report the finding of a concerted metal-oxygen flip mechanism that enhances mass diffusion and reaction rate at the interface. This mechanism leads to two-stage reactions, which may explain recent experimental observation in thermite nanowire arrays.
ACCESSION #
43494191

 

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