Metallurgical and Materials Transactions A

, Volume 44, Issue 3, pp 1365–1375 | Cite as

Atomistic Investigation of the Role of Grain Boundary Structure on Hydrogen Segregation and Embrittlement in α-Fe

  • Kiran N. Solanki
  • Mark A. Tschopp
  • Mehul A. Bhatia
  • Nathan R. Rhodes
Symposium: Environmental Damage in Structural Materials under Static/Dynamic Loads at Ambient Temperature

Abstract

Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

Notes

Acknowledgments

The authors would like to thank Dr. A.K. Vasudevan and Dr. W. Mullins from the Office of Naval Research for providing insights and valuable suggestions. This article is based on the study supported by the Office of Naval Research under contract No. N000141110793. MAT would like to acknowledge the support provided by the U.S. Department of Energy under contract No. DE-AC05-76RL01830. The authors also appreciate the support provided by the Fulton High Performance Computing at Arizona State University for enabling the authors to conduct part of the simulations for the study.

References

  1. 1.
    W. H. Johnson, “On Some Remarkable Changes Produced in Iron and Steel by the Action of Hydrogen and Acids,” Proceedings of the Royal Society of London, vol. 23, pp. 168-179, Jan. 1874.CrossRefGoogle Scholar
  2. 2.
    K. Sadananda and A. K. Vasudevan, “Review of Environmentally Assisted Cracking,” Metallurgical and Materials Transactions A, vol. 42, no. 2, pp. 279-295, Dec. 2010.Google Scholar
  3. 3.
    S. Lynch, Corros. Rev., 2012, vol. 30 (3–4).Google Scholar
  4. 4.
    H. Vehoff and W. Rothe, “Gaseous hydrogen embrittlement in FeSi- and Ni-single crystals,” Acta Metallurgica, vol. 31, no. 11, pp. 1781-1793, Nov. 1983.CrossRefGoogle Scholar
  5. 5.
    R.. Oriani, “The diffusion and trapping of hydrogen in steel,” Acta Metallurgica, vol. 18, no. 1, pp. 147-157, Jan. 1970.CrossRefGoogle Scholar
  6. 6.
    A. Barnoush and H. Vehoff, “Recent developments in the study of hydrogen embrittlement: Hydrogen effect on dislocation nucleation,” Acta Materialia, vol. 58, no. 16, pp. 5274-5285, Sep. 2010.CrossRefGoogle Scholar
  7. 7.
    R. P. Gangloff (2006) Critical Issues in Hydrogen Assisted Cracking of Structural Alloys. Department of Materials Science and Engineering, University of Virginia, CharlottesvilleGoogle Scholar
  8. 8.
    K. N. Solanki, D. K. Ward, and D. J. Bammann, “A Nanoscale Study of Dislocation Nucleation at the Crack Tip in the Nickel-Hydrogen System,” Metallurgical and Materials Transactions A, vol. 42, no. 2, pp. 340-347, Oct. 2010.Google Scholar
  9. 9.
    J. P. Hirth, “Effects of hydrogen on the properties of iron and steel,” Metallurgical Transactions A, vol. 11, no. 6, pp. 861-890, Jun. 1980.Google Scholar
  10. 10.
    H. K. Birnbaum and P. Sofronis, “Hydrogen-enhanced localized plasticity—a mechanism for hydrogen-related fracture,” Materials Science and Engineering: A, vol. 176, no. 1–2, pp. 191-202, Mar. 1994.Google Scholar
  11. 11.
    B. Ladna and H. K. Birnbaum, “A study of hydrogen transport during plastic deformation,” Acta Metallurgica, vol. 35, no. 7, pp. 1775-1778, Jul. 1987.CrossRefGoogle Scholar
  12. 12.
    I. M. Robertson, “The effect of hydrogen on dislocation dynamics,” Engineering Fracture Mechanics, vol. 68, no. 6, pp. 671-692, Apr. 2001.CrossRefGoogle Scholar
  13. 13.
    H. Kimura and H. Matsui, in Hydrogen effects in metals: Proceedings of the third international conference on effect of hydrogen on behavior of materials, Moran, Wyoming, 1981, pp. 192-207.Google Scholar
  14. 14.
    A. M. Brass and A. Chanfreau, “Accelerated diffusion of hydrogen along grain boundaries in nickel,” Acta Materialia, vol. 44, no. 9, pp. 3823-3831, Sep. 1996.CrossRefGoogle Scholar
  15. 15.
    T. Tsuru and R. M. Latanision, “Grain boundary transport of hydrogen in nickel,” Scripta Metallurgica, vol. 16, no. 5, pp. 575-578, May 1982.CrossRefGoogle Scholar
  16. 16.
    S.-M. Lee and J.-Y. Lee, “The trapping and transport phenomena of hydrogen in nickel,” Metallurgical Transactions A, vol. 17, no. 2, pp. 181-187, Feb. 1986.Google Scholar
  17. 17.
    K. S. Shin, C. G. Park, and M. Meshii, “Effects of strain rate, purity and thermal history on mechanical behavior of cathodically charged iron,” in Hydrogen effects in metals: proceedings of the Third International Conference on Effect of Hydrogen on Behavior of Materials, Moran, Wyoming, 1980, p. 209.Google Scholar
  18. 18.
    P. Sofronis and J. Lufrano, “Interaction of local elastoplasticity with hydrogen: embrittlement effects,” Materials Science and Engineering: A, vol. 260, no. 1–2, pp. 41-47, Feb. 1999.Google Scholar
  19. 19.
    P. Sofronis, Y. Liang, and N. Aravas, “Hydrogen induced shear localization of the plastic flow in metals and alloys,” European Journal of Mechanics - A/Solids, vol. 20, no. 6, pp. 857-872, Nov. 2001.CrossRefGoogle Scholar
  20. 20.
    J. Yao and J. R. Cahoon, “Experimental studies of grain boundary diffusion of hydrogen in metals,” Acta Metallurgica et Materialia, vol. 39, no. 1, pp. 119-126, Jan. 1991.CrossRefGoogle Scholar
  21. 21.
    M. Yamaguchi, M. Shiga, and H. Kaburaki, “Grain Boundary Decohesion by Impurity Segregation in a Nickel-Sulfur System,” Science, vol. 307, no. 5708, pp. 393-397, Jan. 2005.CrossRefGoogle Scholar
  22. 22.
    M. Yamaguchi, K.-I. Ebihara, M. Itakura, T. Kadoyoshi, T. Suzudo, and H. Kaburaki, “First-Principles Study on the Grain Boundary Embrittlement of Metals by Solute Segregation: Part II. Metal (Fe, Al, Cu)-Hydrogen (H) Systems,” Metallurgical and Materials Transactions A, vol. 42A, pp. 330-339, Aug. 2010.Google Scholar
  23. 23.
    R. W. Fuller et al., “Failure analysis of AISI 304 stainless steel shaft,” Engineering Failure Analysis, vol. 15, no. 7, pp. 835-846, Oct. 2008.CrossRefGoogle Scholar
  24. 24.
    S. B. Gesari, M. E. Pronsato, and A. Juan, “The electronic structure and bonding of H pairs at Σ = 5 BCC Fe grain boundary,” Applied Surface Science, vol. 187, no. 3–4, pp. 207-217, Feb. 2002.CrossRefGoogle Scholar
  25. 25.
    A. Pedersen and H. Jónsson, “Simulations of hydrogen diffusion at grain boundaries in aluminum,” Acta Materialia, vol. 57, no. 14, pp. 4036-4045, Aug. 2009.CrossRefGoogle Scholar
  26. 26.
    A. Ramasubramaniam, M. Itakura, and E. A. Carter, “Interatomic potentials for hydrogen in α–iron based on density functional theory,” Physical Review B, vol. 79, no. 17, p. 174101, May 2009.CrossRefGoogle Scholar
  27. 27.
    M. A. Tschopp, K. N. Solanki, F. Gao, X. Sun, M. A. Khaleel, and M. F. Horstemeyer, “Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-Fe,” Physical Review B, vol. 85, no. 6, p. 064108, Feb. 2012.CrossRefGoogle Scholar
  28. 28.
    M. A. Tschopp, M. F. Horstemeyer, F. Gao, X. Sun, and M. Khaleel, “Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies,” Scripta Materialia, vol. 64, no. 9, pp. 908-911, May 2011.CrossRefGoogle Scholar
  29. 29.
    M. A. Tschopp, K. N. Solanki, M. I. Baskes, F. Gao, X. Sun, and M. F. Horstemeyer, “Generalized framework for interatomic potential design: Application to Fe–He system,” Journal of Nuclear Materials, vol. 425, no. 1–3, pp. 22-32, Jun. 2012.CrossRefGoogle Scholar
  30. 30.
    J. Song and W. A. Curtin, “A nanoscale mechanism of hydrogen embrittlement in metals,” Acta Materialia, vol. 59, no. 4, pp. 1557-1569, Feb. 2011.CrossRefGoogle Scholar
  31. 31.
    E. Hayward and C. Deo, “Energetics of small hydrogen–vacancy clusters in bcc iron,” Journal of Physics: Condensed Matter, vol. 23, no. 42, p. 425402, Oct. 2011.CrossRefGoogle Scholar
  32. 32.
    J. E. Angelo, N. R. Moody, and M. I. Baskes, “Trapping of hydrogen to lattice defects in nickel,” Modelling and Simulation in Materials Science and Engineering, vol. 3, no. 3, pp. 289-307, May 1995.CrossRefGoogle Scholar
  33. 33.
    S. Taketomi, R. Matsumoto, N. Miyazaki (2008) Acta Materialia 56(15):3761-3769CrossRefGoogle Scholar
  34. 34.
    N.R. Rhodes, M.A. Tschopp, and K.N. Solanki: arXiv:1206.5385, June 2012.Google Scholar
  35. 35.
    M. A. Tschopp and D. L. McDowell, “Asymmetric tilt grain boundary structure and energy in copper and aluminium,” Philosophical Magazine, vol. 87, no. 25, pp. 3871-3892, 2007.CrossRefGoogle Scholar
  36. 36.
    M. A. Tschopp and D. L. McDowell, “Structures and energies of Σ 3 asymmetric tilt grain boundaries in copper and aluminium,” Philosophical Magazine, vol. 87, no. 22, pp. 3147-3173, 2007.CrossRefGoogle Scholar
  37. 37.
    X. M. Bai, A. F. Voter, R. G. Hoagland, M. Nastasi, and B. P. Uberuaga, “Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission,” Science, vol. 327, no. 5973, pp. 1631-1634, Mar. 2010.CrossRefGoogle Scholar
  38. 38.
    S. Plimpton, “Fast Parallel Algorithms for Short-Range Molecular Dynamics,” Journal of Computational Physics, vol. 117, no. 1, pp. 1-19, Mar. 1995.CrossRefGoogle Scholar
  39. 39.
    J. Friedel, “The distribution of electrons round impurities in monovalent metals,” Philosophical Magazine Series 7, vol. 43, no. 337, pp. 153-189, 1952.Google Scholar
  40. 40.
    M. S. Daw and M. I. Baskes, “Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals,” Physical Review B, vol. 29, no. 12, pp. 6443-6453, Jun. 1984.CrossRefGoogle Scholar
  41. 41.
    M. S. Daw and M. I. Baskes, “Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals,” Physical Review Letters, vol. 50, no. 17, pp. 1285-1288, Apr. 1983.CrossRefGoogle Scholar
  42. 42.
    M. I. Mendelev, S. Han, D. J. Srolovitz, G. J. Ackland, D. Y. Sun, and M. Asta, “Development of new interatomic potentials appropriate for crystalline and liquid iron,” Philosophical Magazine, vol. 83, no. 35, pp. 3977-3994, 2003.CrossRefGoogle Scholar
  43. 43.
    A. P. Sutton and V. Vitek, “On the Structure of Tilt Grain Boundaries in Cubic Metals I. Symmetrical Tilt Boundaries,” Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 309, no. 1506, pp. 1-36, Mar. 1983.CrossRefGoogle Scholar
  44. 44.
    J. D. Rittner and D. N. Seidman, tilt grain-boundary structures in fcc metals with low stacking-fault energies,” Physical Review B, vol. 54, no. 10, pp. 6999-7015, 1996.CrossRefGoogle Scholar
  45. 45.
    B. Polak and G. Ribiere, “Note surla convergence des m′ethodes de directions conjugu′ees,” Rev. Fr. Imform. Rech. Oper., vol. 16, pp. 35-43, 1969.Google Scholar
  46. 46.
    X. Liu, X. Wang, J. Wang, and H. Zhang, “First-principles investigation of Mg segregation at Σ = 11(113) grain boundaries in Al,” Journal of Physics: Condensed Matter, vol. 17, no. 27, pp. 4301-4308, Jul. 2005.CrossRefGoogle Scholar
  47. 47.
    J. R. Rice and J.-S. Wang, “Embrittlement of interfaces by solute segregation,” Materials Science and Engineering: A, vol. 107, no. 0, pp. 23-40, Jan. 1989.Google Scholar
  48. 48.
    A. A. Wheeler, W. J. Boettinger, and G. B. McFadden, “Phase-field model of solute trapping during solidification,” Physical Review E, vol. 47, no. 3, pp. 1893-1909, Mar. 1993.CrossRefGoogle Scholar

Copyright information

© The Minerals, Metals & Materials Society and ASM International 2012

Authors and Affiliations

  • Kiran N. Solanki
    • 1
  • Mark A. Tschopp
    • 2
  • Mehul A. Bhatia
    • 1
  • Nathan R. Rhodes
    • 2
  1. 1.School for Engineering of Matter, Transport, and EnergyArizona State UniversityTempeUSA
  2. 2.Center for Advanced Vehicular SystemsStarkvilleUSA

Personalised recommendations