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

被引：37
|
作者：
Shimojo, Fuyuki [1 ,2 ,3 ]
Nakano, Aiichiro [1 ,2 ]
Kalia, Rajiv K. [1 ,2 ]
Vashishta, Priya [1 ,2 ]
机构：
[1] Univ So Calif, Dept Phys & Astron, Dept Comp Sci, Los Angeles, CA 90089 USA
[2] Univ So Calif, Dept Chem Engn & Mat Sci, Los Angeles, CA 90089 USA
[3] Kumamoto Univ, Dept Phys, Kumamoto 8608555, Japan
来源：
APPLIED PHYSICS LETTERS | 2009年 / 95卷 / 04期
关键词：
ab initio calculations; aluminium; chemical interdiffusion; density functional theory; iron compounds; molecular dynamics method; nanowires; surface chemistry; AL/FE2O3;
D O I：
10.1063/1.3189143
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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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页数：3
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