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Molecular Dynamics Simulations of Damage Cascades Creation in Oxide-Particle-Embedded Fe

[+] Author Affiliations
A. M. Mustafa, Zhongyu Li

Harbin Engineering University, Harbin, China

Lin Shao

Texas A&M University, College Station, TX

Paper No. ICONE25-67356, pp. V005T05A036; 5 pages
doi:10.1115/ICONE25-67356
From:
  • 2017 25th International Conference on Nuclear Engineering
  • Volume 5: Advanced and Next Generation Reactors, Fusion Technology; Codes, Standards, Conformity Assessment, Licensing, and Regulatory Issues
  • Shanghai, China, July 2–6, 2017
  • Conference Sponsors: Nuclear Engineering Division
  • ISBN: 978-0-7918-5783-0
  • Copyright © 2017 by ASME

abstract

Oxide-dispersion-strengthened (ODS)alloys have been identified as one promising candidate alloy type for high temperature reactor applications. Understanding irradiation stability of ODS alloys relies on atomic scale modeling such as molecular dynamics simulations. In this study, yttrium and oxygen charges in Y2O3 oxide particles, which are embedded in pure Fe matrix, are optimized to achieve stabilities observed in experiments. Deviation from the optimized charges causes self-explosion and instability of oxide particles. Molecular dynamics simulations further show that under such optimized charge conditions, damage cascade creation and defect developments can be appropriately modeled.

Copyright © 2017 by ASME

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