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An FFT based approach to account for elastic interactions in OkMC: Application to dislocation loops in iron (2403.09158v1)

Published 14 Mar 2024 in cond-mat.mtrl-sci, cs.NA, math.NA, and physics.comp-ph

Abstract: Object kinetic Montecarlo (OkMC) is a fundamental tool for modeling defect evolution in volumes and times far beyond atomistic models. The elastic interaction between defects is classically considered using a dipolar approximation but this approach is limited to simple cases and can be inaccurate for large and close interacting defects. In this work a novel framework is proposed to include "exact" elastic interactions between defects in OkMC valid for any type of defect and anisotropic media. In this method, the elastic interaction energy of a defect is computed by volume integration of its elastic strain multiplied by the stress created by all the other defects, being both fields obtained numerically using a FFT solver. The resulting interaction energies reproduce analytical elastic solutions and show the limited accuracy of dipole approaches for close and large defects. The OkMC framework proposed is used to simulate the evolution in space and time of self-interstitial atoms and dislocation loops in iron. It is found that including the anisotropy has a quantitative effect in the evolution of all the type of defects studied. Regarding dislocation loops, it is observed that using the "exact" interaction energy result in higher interactions than using the dipole approximation for close loops.

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References (70)
  1. Comparison of empirical interatomic potentials for iron applied to radiation damage studies. J. Nucl. Mater., 406:19–38, 2010.
  2. Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions. Nucl. Fusion, 57:092008, 2017.
  3. C. Björkas and K. Nordlund. Comparative study of cascade damage in Fe simulated with recent potentials. Nucl. Instr. Meth. B, 259:853, 2007.
  4. Radiation damage production in massive cascades initiated by fusion neutrons in tungsten. J. of Nucl. Mater., 455:207–211, 2014.
  5. Surface defects and mechanical hardness of rapidly grown DAST crystals. J. Cryst. Growth, 297:146–151, 2006.
  6. Materials subjected to fast neutron irradiation. C. R. Physique, 9:389–400, 2008.
  7. Electrical properties of silicon containing arsenic and boron. Phys. Rev., 96:28, 1954.
  8. G. L. Pearson and J. Bardeen. Electrical properties of pure silicon and silicon alloys containing boron and phosphorus. Phys. Rev. Lett., 85:865, 1949.
  9. Modeling tensile response and flow localization effects in 316ss after exposure to spallation and fission irradiation environments. J. Nucl. Mater., 343:302–307, 2005.
  10. The resistivity recovery of high purity and carbon doped iron following low temperature electron irradiation. Rad. Eff., 79:87, 1983.
  11. The primary damage state in fcc, bcc and hcp metals as seen in molecular dynamics simulations. J. of Nucl. Mater., 276:1–12, 2000.
  12. Heavy-ion irradiations of Fe and Fe-Cr model alloys part 1: Damage evolution in thin-foils at lower doses. Phil. Mag., 88:2851–2880, 2008.
  13. Impact of he and cr on defect accumulation in ion-irradiated ultrahigh-purity fe(cr) alloys. Acta Materialia, 61:6958–6971, 2013.
  14. Point defect evolution in ni, nife and nicr alloys from atomistic simulations and irradiation experiments. Acta Materialia, 99:69–76, 2015.
  15. A. Chartier and M.-C. Marinica. Rearrangement of interstitial defects in alpha-fe under extreme condition. Acta Materialia, 180:141–148, 2019.
  16. Atomistic kinetic Monte Carlo studies of microchemical evolutions driven by diffusion processes under irradiation. J. Nucl. Mater., 406:55–67, 2010.
  17. Further development of large-scale atomistic modelling techniques for Fe–Cr alloys. J. Nucl. Mater., 409:167–175, 2011.
  18. F. Jiménez and C. J. Ortiz. A GPU-based parallel Object kinetic Monte Carlo algorithm for the evolution of defects in irradiated materials. Comput. Mater. Sci., 113:178–186, 2016.
  19. J. Marian and V. V. Bulatov. Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation. Journal of Nuclear Materials, 415(1):84–95, 2011.
  20. A physically based model for the spatial and temporal evolution of self-interstitial agglomerates in ion-implanted silicon. J. Appl. Phys., 96:4866–4877, 2004.
  21. Efficient simulation of kinetics of radiation induced defects: A cluster dynamics approach. J. Nucl. Mater., 444:298–313, 2014.
  22. Evolution of small defect clusters in ion-irradiated 3c-sic: Combined cluster dynamics modeling and experimental study. Acta Materialia, 125:377–389, 2017.
  23. A. A. Kohnert and L. Capolungo. Sink strength and dislocation bias of three-dimensional microstructures. Phys. Rev. Mater., 3:053608, May 2019.
  24. Simulation of radiation damage in Fe alloys: an object kinetic Monte Carlo approach. J. Nucl. Mater., 335:121–145, 2004.
  25. Object kinetic Monte Carlo study of sink strengths. J. Nucl. Mater., 360:159–169, 2007.
  26. R Bullough and R C Newman. The kinetics of migration of point defects to dislocations. Reports on Progress in Physics, 33:101, 1970.
  27. Kinetic monte-carlo simulation of self-point defect diffusion in dislocation elastic fields in bcc iron and vanadium. Journal of Nuclear Materials, 417:1067–1070, 2011.
  28. Characterisation of cr, si and p distribution at dislocations and grain-boundaries in neutron irradiated fe–cr model alloys of low purity. Journal of Nuclear Materials, 434:49–55, 2013.
  29. Atomistic simulations of helium, hydrogen, and self-interstitial diffusion inside dislocation cores in tungsten. Nuclear Fusion, 60:026013, 2020.
  30. Langevin model for real-time brownian dynamics of interacting nanodefects in irradiated metals. Phys. Rev. B, 81:224107, 2010.
  31. Elastic trapping of dislocation loops in cascades in ion-irradiated tungsten foils. J. Phys.: Condens. Matter, 26:375701, 2014.
  32. Elastic interactions between nano-scale defects in irradiated materials. Acta Materialia, 125:425–430, 2017.
  33. Effects of elastic interactions on post-cascade radiation damage evolution in kinetic monte carlo simulations. Philos. Mag., 85:661–675, 2005.
  34. G. Leibfried and N. Breuer. Point Defects in Metals I: Introduction to the Theory. Springer Tracts in Modern Physics. Springer Berlin Heidelberg, 1978.
  35. T. Mura. Micromechanics of Defects in Solids. Springer, 1987.
  36. Elastic modeling of point-defects and their interaction. Comput. Mater. Sci., 147:49–63, 2018.
  37. Effect of saddle point anisotropy of point defects on their absorption by dislocations and cavities. Acta Materialia, 136:323–334, 2017.
  38. T Jourdan. Object kinetic monte carlo modelling of irradiation microstructures with elastic interactions. Modelling and Simulation in Materials Science and Engineering, 30(8):085013, 2022.
  39. A parallel discrete dislocation dynamics/kinetic monte carlo method to study non-conservative plastic processes. Computational Materials Science, 209:111332–111350, 2022.
  40. Matti Schneider. A review of nonlinear FFT-based computational homogenization methods. Acta Mechanica, 232:2051–2100, 2021.
  41. Fft based approaches in micromechanics: fundamentals, methods and applications. Modelling and Simulation in Materials Science and Engineering, 30(2):023002, 2021.
  42. Amit Acharya. A model of crystal plasticity based on the theory of continuously distributed dislocations. Journal of the Mechanics and Physics of Solids, 49(4):761–784, 2001.
  43. A numerical spectral approach for solving elasto-static field dislocation and g-disclination mechanics. International Journal of Solids and Structures, 51(23):4157–4175, 2014.
  44. Effects of irradiation temperature and dose rate on the mechanical properties of self-ion implanted Fe and Fe–Cr alloys. J. Nucl. Mater., 439:33–40, 2013.
  45. Review and critical assessment of dislocation loop analyses on EUROFER 97. Nucl. Mat. and Energy, 15:23–26, 2018.
  46. J. D. Eshelby. The Determination of the Elastic Field of an Ellipsoidal Inclusion, and Related Problems. Proceedings of the Royal Society of London Series A, 241(1226):376–396, August 1957.
  47. R. Siems. Mechanical interactions of point defects. physica status solidi (b), 30:645–658, 1968.
  48. Universality of point defect structure in body-centered cubic metals. Phys. Rev. Mater., 3:013605–013621, 2019.
  49. C.-Y. Wang. The stress field of a dislocation loop in an anisotropic solid. Journal of the Mechanics and Physics of Solids, 44(3):293–305, 1996.
  50. Interaction energy between dislocation loops in an anisotropic crystal: Application of elasticity theory. Journal of Nuclear Materials, 417(1):1071–1073, 2011. Proceedings of ICFRM-14.
  51. Nonlocal elasticity tensors in dislocation and disclination cores. Journal of the Mechanics and Physics of Solids, 100:62–84, 3 2017.
  52. Aaron A. Kohnert and L. Capolungo. Spectral discrete dislocation dynamics with anisotropic short range interactions. Computational Materials Science, 189:110243, 3 2021.
  53. H. Moulinec and P. Suquet. A FFT-based numerical method for computing the mechanical properties of composites from images of their microstructures. In R. Pyrz, editor, IUTAM Symposium on Microstructure-Property Interactions in Composite Materials, pages 235–246, Dordrecht, 1995. Springer Netherlands.
  54. Study of loop–loop and loop–edge dislocation interactions in bcc iron. Journal of Nuclear Materials, 283-287:784–788, 2000. 9th Int. Conf. on Fusion Reactor Materials.
  55. Vito Volterra. Sur l’équilibre des corps élastiques multiplement connexes. Ann. Sci. Ec. Norm. Sup., ser. 3, 24:401–517, 1907.
  56. Coalescence dynamics of prismatic dislocation loops due to vacancy supersaturation. Phys. Rev. Mater., 6:L100601, 2022.
  57. A new algorithm for Monte Carlo simulation of Ising spin systems. J. Comp. Phys., 17:10–18, 1975.
  58. D. T. Gillespie. A general method for numerically simulating the stochastic time evolution of coupled chemical reactions. J. Comput. Phys., 22:403, 1976.
  59. Comparison between bulk and thin foil ion irradiation of ultra high purity Fe. J. Nucl. Mater., 442:S786–S789, 2013.
  60. Dimensionality of interstitial cluster motion in bcc-Fe. Phys. Rev. B, 75:104108, 2007.
  61. Stability and mobility of self-interstitials and small interstitial clusters in α𝛼\alphaitalic_α-iron: ab initio and empirical potential calculations. Nucl. Instrum. Meth. B, 228:92–99, 2005.
  62. V. Jansson and L. Malerba. Simulation of the nanostructure evolution under irradiation in Fe–C alloys. J. Nucl. Mater., 443:274–285, 2013.
  63. Changes in the Burgers vector of perfect dislocation loops without contact with the external dislocations. Phys. Rev. Lett., 96:125506, 2006.
  64. Calculation of the lattice constant of solids with semilocal functionals. Phys. Rev. B, 79:085104, 2009.
  65. Physical mechanisms and parameters for models of microstructure evolution under irradiation in Fe alloys – part I: Pure Fe. Nucl. Mater. Energy, 29:101069, 2021.
  66. Multiscale modelling of defect kinetics in irradiated iron. Nat. Mater., 4:68–74, 2005.
  67. Simulation of defect evolution in irradiated materials: Role of intracascade clustering and correlated recombination. Phys. Rev. B, 75:184101, 2007.
  68. Mechanisms for decoration of dislocations by small dislocation loops under cascade damage conditions. Journal of Nuclear Materials, 249:91–102, 1997.
  69. Dislocation decoration and raft formation in irradiated materials. Philosophical Magazine, 85:2561–2580, 2005.
  70. Dislocation loop bias and void swelling in irradiated α𝛼\alphaitalic_α-iron from mesoscale and atomistic simulations. Comput. Mater. Sci., 209:111332–111350, 2022.

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