Hostname: page-component-78c5997874-t5tsf Total loading time: 0 Render date: 2024-11-11T03:21:54.583Z Has data issue: false hasContentIssue false
  • English
  • Français

Enhanced grain boundary embrittlement of an Fe grain boundary segregated by hydrogen (H)

Published online by Cambridge University Press:  04 May 2012

Motohiro Yuasa ,
Takashi Amemiya  and
Mamoru Mabuchi
Motohiro Yuasa
Affiliation:
Department of Energy Science and Technology, Graduate School of Energy Science, Kyoto University, Yoshidahonmachi, Sakyo-ku, Kyoto 606-8501, Japan
Takashi Amemiya
Affiliation:
Department of Energy Science and Technology, Graduate School of Energy Science, Kyoto University, Yoshidahonmachi, Sakyo-ku, Kyoto 606-8501, Japan
Mamoru Mabuchi*
Affiliation:
Department of Energy Science and Technology, Graduate School of Energy Science, Kyoto University, Yoshidahonmachi, Sakyo-ku, Kyoto 606-8501, Japan
*
a)Address all correspondence to this author. e-mail: mabuchi@energy.kyoto-u.ac.jp
Get access

Abstract

First-principles fully relaxed tensile and shear test simulations were performed on tilt Fe grain-boundaries (GBs) with and without hydrogen (H) segregation, to investigate the mechanisms of GB embrittlement enhanced by H segregation. Premature fracture was found in the H-segregated GB, compared with the clean GB, in the tensile test simulations. The Fe–H bond showed covalent-like and ion-like characteristics. The covalent-like characteristics reinforced the Fe–Fe bonds, but the ion-like characteristics weakened the Fe–Fe bonds as a result of charge transfer. The effect of the latter increased with increasing strain, and prevailed over the former, resulting in GB embrittlement. In the shear test simulations, variation in the GB energy for the H-segregated GB was almost the same as that for the clean GB. This is because bond-breaking and rebonding occur concurrently in GB shearing and the variations in charge transfer during shear straining are less than those during tensile straining.

Type
Articles
Information
Journal of Materials Research , Volume 27 , Issue 12 , 28 June 2012 , pp. 1589 - 1597
Copyright
Copyright © Materials Research Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1.Nagumo, M.: Hydrogen-related failure of steels—a new aspect. Mater. Sci. Technol. 20, 940 (2004).CrossRefGoogle Scholar
2.Sofronis, P. and Robertson, I.M.: Transmission electron microscopy observations and micromechanical/continuum models for the effect of hydrogen on the mechanical behaviour of metals. Philos. Mag. A 82, 3405 (2002).CrossRefGoogle Scholar
3.McMahon, C.J.: Hydrogen-induced intergranular fracture of steels. Eng. Fract. Mech. 68, 773 (2001).CrossRefGoogle Scholar
4.Tkacz, M.: Thermodynamic properties of iron hydride. J. Alloys Compd. 330–332, 25 (2002).CrossRefGoogle Scholar
5.Rice, J.R. and Wang, J-S.: Embrittlement of interfaces by solute segregation. Mater. Sci. Eng. A 107, 23 (1989).CrossRefGoogle Scholar
6.Zhong, L., Wu, R., Freeman, A.J., and Olson, G.B.: Charge transfer mechanism of hydrogen-induced intergranular embrittlement of iron. Phys. Rev. B 62, 13938 (2000).CrossRefGoogle Scholar
7.Lu, G., Orlikowski, D., Park, I., Politano, O., and Kaxiras, E.: Energetics of hydrogen impurities in aluminum and their effect on mechanical properties. Phys. Rev. B 65, 064102 (2002).CrossRefGoogle Scholar
8.Yamaguchi, M., Ebihara, K., Itakura, M., Kadoyoshi, T., Suzuki, T., and Kaburaki, H.: First-principles study on the grain boundary embrittlement of metals by solute segregation: Part II. metal (Fe, Al, Cu)-hydrogen (H) systems. Metall. Mater. Trans. A 42, 330 (2011).CrossRefGoogle Scholar
9.Farkas, D., Nogueira, R., Ruda, M., and Hyde, B.: Atomistic simulations of the effects of segregated elements on grain-boundary fracture in body-centered-cubic Fe. Metall. Mater. Trans. A 36, 2067 (2005).CrossRefGoogle Scholar
10.Itsumi, Y. and Ellis, D.E.: Electronic bonding characteristics of hydrogen in bcc iron: Part II. Grain boundaries. J. Mater. Res. 11, 2214 (1996).CrossRefGoogle Scholar
11.Gesari, S.B., Pronsato, M.E., and Juan, A.: The electronic structure and bonding of H pairs at Σ = 5 BCC Fe grain boundary. Appl. Surf. Sci. 187, 207 (2002).CrossRefGoogle Scholar
12.Gesari, S., Irigoyen, B., and Juan, A.: Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study. Appl. Surf. Sci. 253, 1939 (2006).CrossRefGoogle Scholar
13.Lu, G-H., Zhang, Y., Deng, S., Wang, T., Kohyama, M., Yamamoto, R., Liu, F., Horikawa, K., and Kanno, M.: Origin of intergranular embrittlement of Al alloys induced by Na and Ca segregation: Grain boundary weakening. Phys. Rev. B 73, 224115 (2006).CrossRefGoogle Scholar
14.Zhang, Y., Lu, G-H., Deng, S., Wang, T., Xu, H., Kohyama, M., and Yamamoto, R.: Weakening of an aluminum grain boundary induced by sulfur segregation: A first-principles computational tensile test. Phys. Rev. B 75, 174101 (2007).CrossRefGoogle Scholar
15.Zhang, Y., Lu, G-H., Kohyama, M., and Wang, T.: Investigating the effects of a Ga layer on an Al grain boundary by a first-principles computational tensile test. Model. Simul. Mater. Sci. Eng. 17, 015003 (2009).CrossRefGoogle Scholar
16.Yuasa, M. and Mabuchi, M.: Effects of segregated Cu on a Fe grain boundary by first-principles tensile tests. J. Phys. Condens. Matter 22, 505705 (2010).CrossRefGoogle ScholarPubMed
17.Yuasa, M. and Mabuchi, M.: Bond mobility mechanism in grain boundary embrittlement: First-principles tensile tests of Fe with a P-segregated Σ3 grain boundary. Phys. Rev. B 82, 094108 (2010).CrossRefGoogle Scholar
18.Briant, C.L. and Messmer, R.P.: Electronic effects of sulfur in nickel a model for grain boundary embrittlement. Philos. Mag. B 42, 569 (1980).CrossRefGoogle Scholar
19.Messmer, R.P. and Briant, C.L.: The role of chemical bonding in grain boundary embrittlement. Acta Metall. 30, 457 (1982).CrossRefGoogle Scholar
20.Haydock, R.: The mobility of bonds at metal surfaces (heterogeneous catalysis) J. Phys. C: Solid State Phys. 14, 3807 (1981).CrossRefGoogle Scholar
21.Goodwin, L., Needs, R.J., and Heine, V.: Effect of impurity bonding on grain-boundary embrittlement. Phys. Rev. Lett. 60, 2050 (1988).CrossRefGoogle ScholarPubMed
22.Goodwin, L., Needs, R.J., and Heine, V.: A pseudopotential total energy study of impurity-promoted intergranular embrittlement. J. Phys. Condens. Matter 2, 351 (1990).CrossRefGoogle Scholar
23.Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Joannopoulos, J.D.: Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64, 1045 (1992).CrossRefGoogle Scholar
24.Hohenberg, P. and Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964).CrossRefGoogle Scholar
25.Kohn, W. and Sham, L.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965).CrossRefGoogle Scholar
26.Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).CrossRefGoogle ScholarPubMed
27.Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990).CrossRefGoogle Scholar
28.Fischer, T.H. and Almlof, J.: General methods for geometry and wave function optimization. Phys. Rev. Chem. 96, 9768 (1992).CrossRefGoogle Scholar
29.Monkhorst, H.J. and Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976)CrossRefGoogle Scholar
30.Molteni, C., Francis, G.P., Payne, M.C., and Heine, V.: First-principles simulation of grain boundary sliding. Phys. Rev. Lett. 76, 1284 (1996).CrossRefGoogle ScholarPubMed
31.Molteni, C., Marzari, N., Payne, M.C., and Heine, V.: Sliding mechanisms in aluminum grain boundaries. Phys. Rev. Lett. 79, 869 (1997).CrossRefGoogle Scholar
32.Yamaguchi, M.: First-principles study on the grain boundary embrittlement of metals by solute segregation: Part I. iron (Fe)-solute (B, C, P, and S) systems. Metall. Mater. Trans. A 42, 319 (2011).CrossRefGoogle Scholar
33.Wu, R., Freeman, A.J., and Olson, G.B.: First-principles determination of the effects of phosphorus and boron on iron grain boundary cohesion. Science 265, 376 (1994).CrossRefGoogle ScholarPubMed
34.Wu, R., Freeman, A.J., and Olson, G.B.: Nature of phosphorus embrittlement of the FeΣ3[10](111) grain boundary. Phys. Rev. B 50, 75 (1994).CrossRefGoogle Scholar
35.Yamaguchi, M., Nishiyama, Y., and Kaburaki, H.: Decohesion of iron grain boundaries by sulfur or phosphorous segregation: First-principles calculations. Phys. Rev. B 76, 035418 (2007).CrossRefGoogle Scholar
36.Fen, Y-Q. and Wang, C-Y.: Electronic effects of nitrogen and phosphorus on iron grain boundary cohesion. Comput. Mater. Sci. 20, 48 (2001).CrossRefGoogle Scholar
37.Eberhart, M.E., Clougherty, D.P., and Maclaren, J.M.: A theoretical investigation of the mechanisms of fracture in metals and alloys. Am. Chem. Soc. 115, 5762 (1993).CrossRefGoogle Scholar
38.Lu, G., Zhang, Q., Kioussis, N., and Kaxiras, E.: Hydrogen-enhanced local plasticity in aluminum: An ab initio study. Phys. Rev. Lett. 87, 095501 (2001).CrossRefGoogle ScholarPubMed
39.Cahn, J.W., Mishin, Y., and Suzuki, A.: Duality of dislocation content of grain boundaries. Philos. Mag. 86, 3965 (2006).CrossRefGoogle Scholar
40.Cahn, J.W., Mishin, Y., and Suzuki, A.: Coupling grain boundary motion to shear deformation. Acta Mater. 54, 4953 (2006).CrossRefGoogle Scholar
41.Hyde, B., Farkas, D., and Caturla, M.J.: Atomistic sliding mechanisms of the Σ = 5 symmetric tilt grain boundary in bcc iron. Philos. Mag. 85, 3795 (2005).CrossRefGoogle Scholar
42.John, C.S.T. and Gerberich, W.W.: The effect of loading mode on hydrogen embrittlement. Metall. Trans. 4, 589 (1973).CrossRefGoogle Scholar