Advertisement

Journal of Materials Science

, Volume 54, Issue 16, pp 11096–11110 | Cite as

Atomistic simulations for the effects of stacking fault energy on defect formations by displacement cascades in FCC metals under Poisson’s deformation

  • Sho HayakawaEmail author
  • Taira Okita
  • Mitsuhiro Itakura
  • Tomoya Kawabata
  • Katsuyuki Suzuki
Computation & theory

Abstract

We performed molecular dynamics simulations of displacement cascades in FCC metals under Poisson’s deformation using interatomic potentials differing in stacking fault energy (SFE), in order to investigate the effect of tensile strain on the SFE dependence of defect formation processes. There was no clear SFE dependence of the number of residual defects and the size distribution of defect clusters under both no strain and the applied strain, while the strain enhanced the defect formation to a certain extent. We also observed that the strain affected the formations of self-interstitial atom (SIA) clusters depending on their size and the Burgers vector. These results were consistent with the analysis based on the defect formation energies. Meanwhile, the number of SIA perfect loops was higher at lower SFE under both no strain and the applied strain, leading to an increase in the ratio of glissile SIA clusters with a decrease in SFE. Further, the absolute number of SIA perfect loops was increased by the applied strain, while the SFE dependence of the number of SIA perfect loops was not affected. These findings were associated with the difference in formation energy between an SIA perfect loop and an SIA Frank loop. The insights extracted from this study significantly contribute to the modeling of microstructural evolution in nuclear materials under irradiation, especially for low SFE metals such as austenitic stainless steels.

Notes

Acknowledgements

This work was supported by JSPS KAKENHI Grant Nos. JP17H03518, JP17KT0039, and JP18J12324. The computation was carried out using the computer resource offered under the category of General Projects by Research Institute for Information Technology, Kyushu University.

References

  1. 1.
    Stoller RE (2012) Primary radiation damage formation. In: Konings RJM, Allen TR, Stoller RE, Yamanaka S (eds) Comprehensive nuclear materials. Elsevier, Amsterdam, pp 293–332CrossRefGoogle Scholar
  2. 2.
    Malerba L (2006) Molecular dynamics simulation of displacement cascades in α-Fe: critical review. J Nucl Mater 351:28–38CrossRefGoogle Scholar
  3. 3.
    Voskoboinikov RE, Osetsky YN, Bacon DJ (2008) Computer simulation of primary damage creation in displacement cascades in copper. I. Defect creation and cluster statistics. J Nucl Mater 377:385–395CrossRefGoogle Scholar
  4. 4.
    Zarkadoula E, Daraszewicz SL, Duffy DM, Seaton MA, Todorov IT, Nordlund K, Dove MT, Trachenko K (2013) The nature of high-energy radiation damage in iron. J Phys Condens Matter 25:125402-1–125402-17CrossRefGoogle Scholar
  5. 5.
    Gao F, Bacon DJ, Flewitt PEJ, Lewis TA (2001) The influence of strain on defect generation by displacement cascades in α-iron. Nucl Instrum Methods Phys Res B 180:187–193CrossRefGoogle Scholar
  6. 6.
    Beeler B, Asta M, Hosemann P, Cronbech-Jensen N (2015) Effects of applied strain on radiation damage generation in body-centered cubic iron. J Nucl Mater 459:159–165CrossRefGoogle Scholar
  7. 7.
    Wang D, Gao N, Wang ZG, Gao X, He WH, Cui MH, Pang LL, Zhu YB (2016) Effect of strain field on displacement cascade in tungsten studied by molecular dynamics simulation. Nucl Instrum Methods Phys Res B 384:68–75CrossRefGoogle Scholar
  8. 8.
    Di S, Yao Z, Daymond MR, Gao F (2013) Molecular dynamics simulations of irradiation cascades in alpha-zirconium under macroscopic strain. Nucl Instrum Methods Phys Res B 303:95–99CrossRefGoogle Scholar
  9. 9.
    Di S, Yao Z, Daymond MR, Zu X, Peng S, Gao F (2015) Dislocation-accelerated void formation under irradiation in zirconium. Acta Mater 82:94–99CrossRefGoogle Scholar
  10. 10.
    Sahi Q, Kim Y (2018) Molecular dynamics simulations of the coupled effects of strain and temperature on displacement cascades in α-zirconium. Nucl Eng Technol 50:907–914CrossRefGoogle Scholar
  11. 11.
    Miyashiro S, Fujita S, Okita T (2011) MD simulations to evaluate the influence of applied normal stress or deformation on defect production rate and size distribution of clusters in cascade process for pure Cu. J Nucl Mater 415:1–4CrossRefGoogle Scholar
  12. 12.
    Miyashiro S, Fujita S, Okita T, Okuda H (2012) MD simulations to evaluate effects of applied tensile strain on irradiation-induced defect production at various PKA energies. Fusion Eng Des 87:1352–1355CrossRefGoogle Scholar
  13. 13.
    Okita T, Yang Y, Hirabayashi J, Itakura M, Suzuki K (2016) Effects of stacking fault energy on defect formation process in face-centered cubic metals. Philos Mag 96:1579–1597CrossRefGoogle Scholar
  14. 14.
    Yang Y, Okita T, Itakura M, Kawabata T, Suzuki K (2016) Influence of stacking fault energies on the size distribution and character of defect clusters formed by collision cascades in face-centered cubic metals. Nucl Mater Energy 9:587–591CrossRefGoogle Scholar
  15. 15.
    Nakanishi D, Kawabata T, Doihara K, Okita T, Itakura M, Suzuki K (2018) Effects of stacking fault energies on formation of irradiation-induced defects at various temperatures in face-centered cubic metals. Philos Mag 98:3034–3047CrossRefGoogle Scholar
  16. 16.
    Woo CH, Singh BN (1992) Production bias due to clustering of point defects in irradiation-induced cascades. Philos Mag A 65:889–912CrossRefGoogle Scholar
  17. 17.
    Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117:1–19CrossRefGoogle Scholar
  18. 18.
    Borovikov V, Mendelev MI, King AH, LeSar R (2015) Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals. Model Simul Mater Sci Eng 23:055003-1–055003-16CrossRefGoogle Scholar
  19. 19.
    Mendelev MI, King AH (2013) The interactions of self-interstitials with twin boundaries. Philos Mag 93:1268–1278CrossRefGoogle Scholar
  20. 20.
    Ziegler JF, Biersack JP, Littmark U (1985) The stopping and range of ions in solids, vol 1. Pergamon, New YorkGoogle Scholar
  21. 21.
    Rassoulinejad-Mousavi SM, Mao Y, Zhang Y (2016) Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties. J Appl Phys 119:244304-1–244304-14CrossRefGoogle Scholar
  22. 22.
    Stoller RE, Odette GR, Wirth BD (1997) Primary damage formation in bcc iron. J Nucl Mater 251:49–60CrossRefGoogle Scholar
  23. 23.
    Osetsky YN, Bacon DJ, Serra A, Singh BN, Golubov SI (2003) One-dimensional atomic transport by clusters of self-interstitial atoms in iron and copper. Philos Mag 83:61–91CrossRefGoogle Scholar
  24. 24.
    Stukowski A, Albe K (2010) Extracting dislocations and non-dislocation crystal defects from atomistic simulation data. Model Simul Mater Sci Eng 18:085001-1–085001-13Google Scholar
  25. 25.
    Stukowski A, Bulatov VV, Arsenlis A (2012) Automated identification and indexing of dislocations in crystal interfaces. Model Simul Mater Sci Eng 20:085007-1–085007-16Google Scholar
  26. 26.
    Kiritani M, Takata H (1978) Dynamic studies of defect mobility using high voltage electron microscopy. J Nucl Mater 69–70:277–309CrossRefGoogle Scholar
  27. 27.
    Suzuki M, Sato A, Mori T, Nagasawa J, Yamamoto N, Shiraishi H (1992) In situ deformation and unfaulting of interstitial loops in proton-irradiated steels. Philos Mag A 65:1309–1326CrossRefGoogle Scholar
  28. 28.
    Boulanger L, Soisson F, Serruys Y (1996) Interaction between the deformation and the irradiation defect clusters in austenitic steels. J Nucl Mater 233:1004–1008CrossRefGoogle Scholar
  29. 29.
    Silcox J, Hirsch PB (1959) Direct observations of defects in quenched gold. Philos Mag 4:72–89CrossRefGoogle Scholar
  30. 30.
    Wirth BD, Bulatov V, Diaz de la Rubia T (2000) Atomistic simulation of stacking fault tetrahedral formation in Cu. J Nucl Mater 283–287:773–777CrossRefGoogle Scholar
  31. 31.
    Kadoyoshi T, Kaburaki H, Shimizu F, Kimizuka H, Jitsukawa S, Li J (2007) Molecular dynamics study on the formation of stacking fault tetrahedral and unfaulting of Frank loops in fcc metals. Acta Mater 55:3073–3080CrossRefGoogle Scholar
  32. 32.
    Norgett MJ, Robinson MT, Torrens IM (1975) A proposed method of calculating displacement dose rates. Nucl Eng Des 33:50–54CrossRefGoogle Scholar
  33. 33.
    Kinchin GH, Pease RS (1955) The displacement of atoms in solids by radiation. Rep Prog Phys 18:1–51CrossRefGoogle Scholar
  34. 34.
    Osetsky YN, Serra A, Singh BN, Golubov SI (2000) Structure and properties of clusters of self-interstitial atoms in fcc copper and bcc iron. Philos Mag A 80:2131–2157CrossRefGoogle Scholar
  35. 35.
    Tsuzuki H, Branicio PS, Rino JP (2007) Structural characterization of deformed crystals by analysis of common atomic neighborhood. Comput Phys Commun 177:518–523CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of EngineeringUniversity of TokyoBunkyoJapan
  2. 2.Research into Artifacts, Center for EngineeringUniversity of TokyoKashiwaJapan
  3. 3.Center for Computational Science and e-SystemsJapan Atomic Energy AgencyKashiwaJapan

Personalised recommendations