Journal
APPLIED PHYSICS LETTERS
Volume 95, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3189143
Keywords
ab initio calculations; aluminium; chemical interdiffusion; density functional theory; iron compounds; molecular dynamics method; nanowires; surface chemistry
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Funding
- ARO-MURI [W911NF-04-1-0178]
- DTRA [HDTRA1-07-1-0023]
- MEXT, Japan
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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.
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