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Cascade Overlap inhcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations

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Molecular dynamics simulations are performed to investigate the defect accumulation and microstructure evolution inhcp zirconium (Zr) – a material which is widely used as clad for nuclear fuel. Cascades are generated with a 3 keV primary knock-on atom (PKA) using an embedded atom method (EAM) potential with interactions modified for distances shorter than 0.1 Å. With sequential cascade simulations we show the emergence of stacking faults both in the basal and prism planes, and a Shockley partial dislocation on the basal plane.

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References

  1. F. Willaime and C. Massobrio, Phys. Rev. Lett. 63, 2244 (1989).

    Article  CAS  Google Scholar 

  2. J. R. Morris, Y. Y. Ye, K. M. Ho, C. T. Chan and M. H. Yoo, Phil. Mag. A 72, 751 (1995).

    Article  CAS  Google Scholar 

  3. A. Serra and D. J. Bacon, Phil. Mag. A 73, 333 (1996).

    Article  CAS  Google Scholar 

  4. S. J. Wooding and D. J. Bacon, Phil. Mag. A 76, 1033 (1997).

    Article  CAS  Google Scholar 

  5. S. J. Wooding, L. M. Howe, F. Gao, A. F. Calder and D. J. Bacon, J. Nucl. Mater. 254, 191 (1998).

    Article  CAS  Google Scholar 

  6. G. J. Ackland, S. J. Wooding and D. J. Bacon, Phil. Mag. A 71, 553 (1995).

    Article  CAS  Google Scholar 

  7. N. de Diego and D. J. Bacon, Phil. Mag. A 80, 1393 (2000).

    Article  Google Scholar 

  8. F. Gao, D. J. Bacon, L. M. Howe and C. B. So, J. Nucl. Mater. 294, 288 (2001).

    Article  CAS  Google Scholar 

  9. F. Willaime, J. Nucl. Mater. 323, 205 (2003).

    Article  CAS  Google Scholar 

  10. D. Kulikov and M. Hou, J. Nucl. Mater. 342, 131 (2005).

    Article  CAS  Google Scholar 

  11. N. de Diego, Y. N. Osetsky and D. J. Bacon, J. Nucl. Mater. 374, 87 (2008).

    Article  Google Scholar 

  12. N. de Diego, A. Serra, D. J. Bacon and Y. N. Osetsky, Modelling Simul. Mater. Sci. Eng. 19, 035003 (2011).

    Article  Google Scholar 

  13. M. I. Mendelev and G. J. Ackland, Phil. Mag. Lett. 87, 349 (2007).

    Article  CAS  Google Scholar 

  14. C.A. Becker, “Atomistic simulations for engineering: Potentials and challenges” in Tools, Models, Databases and Simulation Tools Developed and Needed to Realize the Vision of ICME, ASM (2011). http://www.ctcms.nist.gov/potentials

  15. S. Plimpton, J. Comp Phys. 117, 1 (1995 ). http://lammps.sandia.gov

    Article  CAS  Google Scholar 

  16. S. A. Nose, J. Chem. Phys. 81, 511 (1984).; W. G. Hoover, Phys. Rev. A 31, 1695 (1985).

    Article  CAS  Google Scholar 

  17. D. Terentyev, C. Lagerstedt, P. Olsson, K. Nordlund, J. Wallenius, C. S. Becquart, and Malerba, J. Nuc. Mater. 351, 65 (2006).

    Article  CAS  Google Scholar 

  18. D. J. Honeycutt, H. C. Andersen, J. Phys. Chem. 91, 4950 (1987).

    Article  CAS  Google Scholar 

  19. Pearson., A handbook of lattice spacings and structures of metals (Pergamon, Oxford, 1967).

  20. C. Kittel, , Introduction of Solid State Physics, (NY:Wiley, 1986).

  21. R. C. Pasianot and A. M. Monti, J. Nucl. Mater 264, 198 (1999).

    Article  CAS  Google Scholar 

  22. M. Igarashi, M. Khantha and V. Vitek, Phil. Mag. B 63, 603 (1991).

    Article  CAS  Google Scholar 

  23. S. Pronk and D. Frankel, Phys. Rev. Lett. 90, 255501 (2003).

    Article  Google Scholar 

  24. http://www.webelements.com/zirconium/

  25. A. Stukwoski and K. Albe, Modelling Simul. Mater. Sci. Eng. 18, 085001 (2010).

    Article  Google Scholar 

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Authors and Affiliations

  1. Department of Nuclear Engineering, North Carolina State University, Raleigh, NC, 27695, USA

    Prithwish K Nandi & Jacob Eapen

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  1. Prithwish K Nandi
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  2. Jacob Eapen
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Correspondence to Prithwish K Nandi.

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Nandi, P.K., Eapen, J. Cascade Overlap inhcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations. MRS Online Proceedings Library 1514, 37 (2013). https://doi.org/10.1557/opl.2013.122

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