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Strength Analyses of FE2O3+Al Nanocomposites Using Classical Molecular Dynamics

[+] Author Affiliations
Vikas Tomar, Min Zhou

Georgia Institute of Technology

Paper No. IMECE2005-79282, pp. 439-442; 4 pages
  • ASME 2005 International Mechanical Engineering Congress and Exposition
  • Aerospace
  • Orlando, Florida, USA, November 5 – 11, 2005
  • Conference Sponsors: Aerospace Division
  • ISBN: 0-7918-4210-X | eISBN: 0-7918-3769-6
  • Copyright © 2005 by ASME


Classical molecular dynamics (CMD) simulation is an important technique for analyzing custom-designed nanostructured materials and nano-sized systems such as nanowires and nanobelts. This research focuses on analyzing the strength of Fe2 O3 +Al energetic nanocomposites using CMD. A generic potential form is used to describe the behavior of the Fe+Al+Fe2 O3 +Al2 O3 system. The potential is able to describe bulk single crystal behavior of Fe, Al, Fe2 O3 , Al2 O3 as well as interfacial transitions among them. The nanostructures analyzed include polycrystalline Aluminum, Fe2 O3 as well as their composites with two different volume fractions (0.6/0.4 and 04/0.6). The polycrystalline structures are generated using voronoi tessellation. Quasi-static strength analyses are carried out using a massively parallel CMD code for both tension and compression. The analyses reveal that reverse Hall-Petch (H-P) effect is operative for polycrystalline Al under both tension and compression. However, for polycrystalline Fe2 O3 reverse H-P effect is operative under tension only. Compression still shows direct H-P effect. This effect transcends into the strength of both composites at all grain sizes. In addition, we also observe tension-compression strength asymmetry in the all polycrystalline systems. This framework offers an important tool for nanoscale design of advanced nanocomposite materials.

Copyright © 2005 by ASME



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