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Unravelling the jerky glide of dislocations in body-centred cubic crystals

Nature Materials volume 23, pages 47–51 (2024)Cite this article

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Abstract

In situ straining tests in high purity α-Fe thin foils at low temperatures1 have demonstrated that crystal line defects, called dislocations, have a jerky type of motion made of intermittent long jumps of several nanometres. This observation conflicts with the standard Peierls mechanism for plastic deformation in body-centred cubic crystals, where the screw dislocation jumps are limited by inter-reticular distances, that is, distances of a few angstroms. Employing atomic-scale simulations, we show that although the short jumps are initially more favourable, their realization requires the propagation of a kinked profile along the dislocation line, which yields coherent atomic vibrations acting as travelling thermal spikes. Such local heat bursts favour the thermally assisted nucleation of new kinks in the wake of primary ones. The accumulation of new kinks leads to long dislocation jumps like those observed experimentally. Our study constitutes an important step towards predictive atomic-scale theory for materials deformation.

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Fig. 1: Kink pair formation.
Fig. 2: Kink motion along dislocation line.
Fig. 3: Statistics of dislocation jump.
Fig. 4: Predictions for deformation tests.

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Data availability

The materials employed for computations and the data that support the findings of the present study are available upon reasonable request from the authors.

Code availability

The numerical codes developed in this work are available upon reasonable request from the corresponding author.

References

  1. Caillard, D. Kinetics of dislocations in pure Fe. Part II. In situ straining experiments at low temperature. Acta Mater. 58, 3504–3515 (2010).

    Article  CAS  Google Scholar 

  2. Bulatov, V., Abraham, F. F., Kubin, L., Devincre, B. & Yip, S. Connecting atomistic and mesoscale simulations of crystal plasticity. Nature 391, 669–672 (1998).

    Article  CAS  Google Scholar 

  3. Wu, Z. & Curtin, W. A. The origins of high hardening and low ductility in magnesium. Nature 526, 62–67 (2015).

    Article  CAS  Google Scholar 

  4. Clouet, E., Caillard, D., Chaari, N., Onimus, F. & Rodney, D. Dislocation locking versus easy glide in titanium and zirconium. Nat. Mater. 14, 931–936 (2015).

    Article  CAS  Google Scholar 

  5. Suzuki, T., Takeuchi, S. & Yoshinaga, H. Dislocation Dynamics and Plasticity Ch. 5, 63 (Springer-Verlag, 1991).

  6. Peierls, R. The size of a dislocation. Proc. Phys. Soc. Lond. 52, 34 (1940).

    Article  Google Scholar 

  7. Chamati, H., Papanicolaou, N., Mishin, Y. & Papaconstantopoulos, D. Embedded-atom potential for Fe and its application to self-diffusion on Fe(100). Surf. Sci. 600, 1793 (2006).

    Article  CAS  Google Scholar 

  8. Ventelon, L. & Willaime, F. Core structure and Peierls potential of screw dislocations in α-Fe from first principles: cluster versus dipole approaches. J. Comput. Aided Mater. Des. 14, 85–94 (2007).

    Article  CAS  Google Scholar 

  9. Chaussidon, J., Fivel, M. & Rodney, D. The glide of screw dislocations in bcc Fe: atomistic static and dynamic simulations. Acta Mater. 54, 3407–3416 (2006).

    Article  CAS  Google Scholar 

  10. Proville, L., Rodney, D. & Marinica, M.-C. Quantum effect on thermally activated glide of dislocations. Nat. Mater. 11, 845 (2012).

    Article  CAS  Google Scholar 

  11. Benderskii, V., Goldanskii, V. & Makarov, D. Quantum dynamics in low-temperature chemistry. Phys. Rep. 233, 195–339 (1993).

    Article  Google Scholar 

  12. Landeiro Dos Reis, M., Choudhury, A. & Proville, L. Ubiquity of quantum zero-point fluctuations in dislocation glide. Phys. Rev. B 95, 094103 (2017).

    Article  Google Scholar 

  13. Barvinschi, B., Proville, L. & Rodney, D. Quantum Peierls stress of straight and kinked dislocations and effect of non-glide stresses. Model. Simul. Mater. Sci. Eng. 22, 025006 (2014).

    Article  Google Scholar 

  14. Swinburne, T. D. & Marinica, M.-C. Unsupervised calculation of free energy barriers in large crystalline systems. Phys. Rev. Lett. 120, 135503 (2018).

    Article  CAS  Google Scholar 

  15. Braun, O. M., Zhang, H., Hu, B. & Tekic, J. Driven kinks in the anharmonic Frenkel-Kontorova model. Phys. Rev. E 67, 066602 (2003).

    Article  CAS  Google Scholar 

  16. Scott, A. Encyclopedia of Nonlinear Science, 849 (Routledge, 2005).

  17. Swinburne, T. D., Dudarev, S. L., Fitzgerald, S. P., Gilbert, M. R. & Sutton, A. P. Theory and simulation of the diffusion of kinks on dislocations in bcc metals. Phys. Rev. B 87, 064108 (2013).

    Article  Google Scholar 

  18. Kuramoto, E., Aono, Y. & Kitajima, K. Thermally activated slip deformation between 0.7 and 77 K in high-purity iron single crystals. Philos. Mag. 39, 717 (1979).

    Article  CAS  Google Scholar 

  19. Brunner, D. & Diehl, J. Temperature and strain-rate dependence of the tensile flow stress of high-purity α-iron below 250 K II. Stress/temperature regime II and its transitions to regimes I and III. Phys. Status Solidi A 125, 203–216 (1991).

    Article  CAS  Google Scholar 

  20. Brunner, D. & Diehl, J. Strain-rate and temperature dependence of the tensile flow stress of high-purity α-iron above 250 K (regime I) studied by means of stress-relaxation tests. Phys. Status Solidi A 124, 155–170 (1991).

    Article  CAS  Google Scholar 

  21. Aono, Y., Kitajima, K. & Kuramoto, E. Thermally activated slip deformation of FeNi alloy single crystals in the temperature range of 4.2 K to 300 K. Scr. Metall. 15, 275–279 (1981).

    Article  CAS  Google Scholar 

  22. Kitajima, K., Aono, Y., Abe, H. & Kuramoto, E. in Strength of Metals and Alloys (eds Haasen, P. et al.) 965–970 (Pergamon, 1979).

  23. Kuramoto, E., Aono, Y. & Kitajima, K. Thermally activated slip deformation of high-purity iron single crystals between 4.2 and 300 K. Scr. Metall. 13, 1039 (1979).

    Article  CAS  Google Scholar 

  24. Lüthi, B., Ventelon, L., Rodney, D. & Willaime, F. Attractive interaction between interstitial solutes and screw dislocations in bcc iron from first principles. Comput. Mater. Sci. 148, 21–26 (2018).

    Article  Google Scholar 

  25. Takeuchi, S., Hashimoto, T. & Maeda, K. Plastic deformation of bcc metal single crystals at very low temperatures. Trans. Jpn Inst. Met. 23, 60–69 (1982).

    Article  CAS  Google Scholar 

  26. Hollang, L., Brunner, D. & Seeger, A. Work hardening and flow stress of ultrapure molybdenum single crystals. Mater. Sci. Eng. A 319, 233–236 (2001).

    Article  Google Scholar 

  27. Werner, M. Temperature and strain-rate dependence of the flow stress of ultrapure tantalum single crystals. Phys. Status Solidi A 104, 63–78 (1987).

    Article  CAS  Google Scholar 

  28. Nasiri, S. & Zaiser, M. Rupture of graphene sheets with randomly distributed defects. AIMS Mater. Sci. 3, 1340–1349 (2016).

    Article  CAS  Google Scholar 

  29. Goryaeva, A. M., Maillet, J.-B. & Marinica, M.-C. Towards better efficiency of interatomic linear machine learning potentials. Computat. Mater. Sci. 166, 200–209 (2019).

    Article  Google Scholar 

  30. Henkelman, G., Uberuaga, B. & Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901 (2000).

    Article  CAS  Google Scholar 

  31. Gordon, P., Neeraj, T. & Mendelev, M. Screw dislocation mobility in bcc metals: a refined potential description for α-Fe. Philos. Mag. 91, 3931–3945 (2011).

    Article  CAS  Google Scholar 

  32. Proville, L. & Rodney, D. Modeling the Thermally Activated Mobility of Dislocations at the Atomic Scale 1525–1544 (Springer International Publishing, Cham, 2020).

  33. Proville, L., Ventelon, L. & Rodney, D. Prediction of the kink-pair formation enthalpy on screw dislocations in α-iron by a line tension model parametrized on empirical potentials and first-principles calculations. Phys. Rev. B 87, 144106 (2013).

    Article  Google Scholar 

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Acknowledgements

We gratefully acknowledge D. Caillard and D. Rodney for fruitful discussions.

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Authors and Affiliations

  1. Service de Recherche en Corrosion et Comportement des Matériaux, SRMP, Université Paris-Saclay, CEA, Gif-sur-Yvette, France

    Laurent Proville & Anshuman Choudhury

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  1. Laurent Proville
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  2. Anshuman Choudhury
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Contributions

Under the supervision of L.P., A.S. realized the MD simulations associated with Fig. 2a,b and Supplementary Figs. 2a,b and 3a,b. L.P. developed the theory, performed the statistical computations and wrote the manuscript and Supplementary Information.

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Correspondence to Laurent Proville.

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Nature Materials thanks the anonymous reviewers for their contribution to the peer review of this work.

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Supplementary information

Supplementary Information

Supplementary Discussion in sections with Figs. 1–9.

Supplementary Video 1

Time evolution of the dislocation profile along the standard Peierls process for a primary kink pair at τyz = 400 MPa and T = 0 K.

Supplementary Video 2

Time evolution of the dislocation profile along the process of macro-kink pair nucleation at τyz = 450 MPa and T = 0 K.

Supplementary Video 3

Time evolution of the dislocation bearing two separated kink pairs at τyz = 450 MPa and T = 0 K.

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Proville, L., Choudhury, A. Unravelling the jerky glide of dislocations in body-centred cubic crystals. Nat. Mater. 23, 47–51 (2024). https://doi.org/10.1038/s41563-023-01728-5

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