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Atomistic modeling of damage production and accumulation in irradiated metals M. J. Caturla Dept. Fsica Aplicada, UA, Spain BEMOD12 March 26- 29, 2012 Dresden, Germany The University of Alicante Collaborators and co-authors C.

  1. Atomistic modeling of damage production and accumulation in irradiated metals M. J. Caturla Dept. Física Aplicada, UA, Spain BEMOD12 March 26- 29, 2012 – Dresden, Germany

  2. The University of Alicante

  3. Collaborators and co-authors ● C. Björkas , Forschungszentrum Jülich ● K. Nordlund, University of Helsinki ● M. J. Aliaga , UA ● Anna Prokhodseva, R. Schaeublin, CRPP-EPFL, CH ● M. Hernández-Mayoral, CIEMAT, Spain ● L. Malerba , D. T erentyev, SCK-CEN, Belgium ● C. C. Fu & F . Willaime, CEA-Saclay (France) ● B. Gámez, L. Gámez, J. M. Perlado, UPM ● M. Victoria, LLNL (USA) Work supported by: FPVII projects GETMAT & FEMaS and EFDA 3 BEMOD-2012, Dresden, Germany

  4. Outline ● Linking ab initio/MD to experiments of irradiation: how to validate the initial conditions? ● Developments in OKMC modeling irradiation of concentrated alloys 4 BEMOD-2012, Dresden, Germany

  5. Our goal is to reproduce and explain experiments of ion and neutron irradiation in pure metals and alloys 2x10 14 1x10 14 ions/cm 2 ions/cm 2 0.1 dpa 0.05 dpa nm 100 1x10 15 2x10 15 ions/cm 2 ions/cm 2 0.5 dpa 1 dpa Z. Yao, et al. Phil. Mag. 88, 2851 (2008) 200 nm Ion implantation experiments in Fe and FeCr by Mercedes Hernández Mayoral (CIEMAT) and co-workers 5 BEMOD-2012, Dresden, Germany

  6. Our goal is to reproduce and explain experiments of ion and neutron irradiation in pure metals and alloys 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 2 x 10 15 ions/cm 2 2 x 10 15 ions/cm 2 2 x 10 15 ions/cm 2 1 x 10 14 ions/cm 2 1 x 10 14 ions/cm 2 1 x 10 14 ions/cm 2 2 x 10 14 ions/cm 2 2 x 10 14 ions/cm 2 2 x 10 14 ions/cm 2 1 x 10 15 ions/cm 2 1 x 10 15 ions/cm 2 1 x 10 15 ions/cm 2 1 x 10 15 ions/cm 2 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) Frequency (%) 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50 50 50 0 0 0 0 0 0 0 0 0 0 0 0 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50 50 50 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 0 0 0 0 0 0 0 0 0 0 0 0 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50 50 50 Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) Size distribution (nm) g=(0,-1,1) g=(1,-1,0) g=(1,1,0) Ion implantation experiments in Fe and FeCr by Mercedes Hernández Mayoral (CIEMAT) and co-workers 6 BEMOD-2012, Dresden, Germany

  7. Multiscale modeling is needed to understand radiation damage MeV KeV eV Energy Diffusion processes Binary collision models Multiple collisions Rate Theory TRIM Classical or empirical Kinetic Monte Carlo MARLOWE molecular dynamics Time 10 -12 s 10 -10 s 10 -3 - 10 3 s Use Use DFT data DFT data for defect to fit energetics potentials

  8. First stages of damage produced by a 30keV recoil in Fe Collision cascade occurs in a time scale of ~ 10 -11 s and size of ~ (50nm) 3 Ideal for molecular dynamics calculations

  9. Influence of initial cascade damage distribution (picosecond) on damage accumulation (minutes to hours) Question addressed: Is the long term evolution of defects affected by the picosecond cascade damage distribution or does it only depend on migration and binding energies of defects? OKMC calculations using cascade 30keV Fe in bcc Fe damage distributions from 3 different interatomic potentials, AMS [1], DD-BN [2,3] and MEA-BN [3, 4] [1] G. J. Ackland, M. I. Mendelev, et al. J. Physics: Condens. Matter, 16 (2004) [2] S. L. Dudarev and P. M. Derlet. J. Phys.: Condens. Matter, 17 (2005) [3] C. Bjorkas and K. Nordlund, Nucl. Instrum. & Meth. B 259 (2007) [4] M. Muller, P. Erhart, and K. Albe, J. Phys.: Condens. Matter, 19 (2007) NO EXPERIMENTAL VALIDATION OF MD RESULTS ON SINGLE CASCADE DAMAGE 9 BEMOD-2012, Dresden, Germany

  10. Differences in defect clustering with int. potential Interstitials clustered fraction Vacancies clustered fraction Similar fraction of interstitials in clusters and some differences for vacancies 10 BEMOD-2012, Dresden, Germany

  11. Differences in cluster size distribution with int. potential SIA AMS Potential SIA MEA Potential 50 KeV 100 keV Energy Cluster size 25 Energy Cluster size 96 AMS Interstitial DD-BN AMS potential predicts MEA-BN clusters significantly larger self- interstitial clusters at 50keV cascades 10 30 50 70 90 Cluster size 11 BEMOD-2012, Dresden, Germany

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