Skip to main content
Disciplines
Automotive Business IT + Informatics Construction + Real Estate Electrical Engineering + Electronics Energy + Sustainability Insurance + Risk Finance + Banking Management + Leadership Marketing + Sales Mechanical Engineering + Materials
Events
DE
EN
Books
Journals
Topic Page
Marketing
Start single access now
Access for companies
EXTENDED SEARCH
Log in
Top
Published in:
Substituting Natural Pozzolan with Artificial Derived from Industrial Perlite Waste for Mortar Production Read chapter Read first chapter

2023 | OriginalPaper | Chapter

Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron

Authors : Gonzalo Álvarez, Alvaro Ridruejo, Javier Sánchez

Published in: International RILEM Conference on Synergising Expertise towards Sustainability and Robustness of Cement-based Materials and Concrete Structures

Publisher: Springer Nature Switzerland

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

Hydrogen embrittlement is one of the main causes of catastrophic failure of structural components made of carbon steel. Among the underlying physical mechanisms associated with this complex phenomenon, hydrogen diffusion as an atomic interstitial in the body - centered cubic (BCC) lattice of pure iron plays a fundamental role. The main goal of this study is to characterize the fundamental events that controls the diffusion of hydrogen: the atomic jumps among stable or metastable lattice points (tetrahedral and octahedral sites). To this end, the best technique available is density functional theory (DFT), which is able to determine from first principles the atomic configuration and the energy landscape associated to the presence of hydrogen in the lattice. In this work, the strategies employed so far to obtain the jump parameters are reviewed, and a recently developed technique (Linear synchronous transient and Quadratic synchronous transient method) has been applied in order to improve the accuracy of previous results.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

inform now
previous chapter Multiscale Modeling of the Dielectric Response of C-S-H
next chapter Numerical Modeling of Water Transfer in Geomaterials: Application to a Concrete Tunnel Subjected to Both Drying and Liquid Overpressure
Literature
1.
Johnson, W.H., Thomson, W.: II. On some remarkable changes produced in iron and steel by the action of hydrogen and acids. Proc. R. Soc. Lond. 23, 168–179 (1875). DecCrossRef
2.
Reynolds, O.: On the effect of acid on the interior of iron wire. J. Franklin Inst. 99, 70–72 (1875). JanCrossRef
3.
Thomas, R.L.S., Li, D., Gangloff, R.P., Scully, J.R.: Trap-governed hydrogen diffusivity and uptake capacity in ultrahigh-strength AERMET 100 steel. Metall. and Mater. Trans. A. 33, 1991–2004 (2002). JulCrossRef
4.
Lynch, S.: Discussion of some recent literature on hydrogen-embrittlement mechanisms: Addressing common misunderstandings. Corros. Rev. 37, 377–395 (2019). OctCrossRef
5.
Sofronis, P., Liang, Y., Aravas, N.: Hydrogen induced shear localization of the plastic flow in metals and alloys. Eur. J. Mech. A. Solids 20, 857–872 (2001). NovCrossRefMATH
6.
Song, Curtin, W.A.: Atomic mechanism and prediction of hydrogen embrittlement in iron. Nature Materials 12, 145–151 (Feb 2013)
7.
Martínez-Pañeda, E., Golahmar, A., Niordson, C.F.: A phase field formulation for hydrogen assisted cracking. Comput. Methods Appl. Mech. Eng. 342, 742–761 (2018). DecMathSciNetCrossRefMATH
8.
Motta, A.T., Chen, L.Q.: Hydride formation in zirconium alloys. Jom 64(12), 1403–1408 (2012)CrossRef
9.
Billone, M.C., Burtseva, T.A., Einziger, R.E.: Ductile-to-brittle transition temperature for high-burnup cladding alloys exposed to simulated drying-storage conditions. J. Nucl. Mater. 433(1–3), 431–448 (2013)CrossRef
10.
Pfeil: The effect of occluded hydrogen on the tensile strength of iron. In: Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character, vol. 112, pp. 182–195 (Aug 1926)
11.
Oriani, R.A., Josephic, P.H.: Hydrogen-enhanced nucleation of microcavities in aisi 1045 steel. Scripta Metallurgica 13, 469–471 (Jun 1979)
12.
Gangloff, R.P.: Critical issues in hydrogen assisted cracking of structural alloys. In: Environment-Induced Cracking of Materials, pp. 141–165. Elsevier (Jan 2008)
13.
14.
Birnbaum, H.K., Sofronis, P.: Hydrogen-enhanced localized plasticity-a mechanism for hydrogen-related fracture. Mater. Sci. Eng., A 176, 191–202 (1994). MarCrossRef
15.
Ogosi, E., Asim, U.B., Siddiq, A., Kartal, M.E.: Hydrogen effect on plastic deformation and fracture in austenitic stainless steel (Jun 2020)
16.
Kirchheim, R.: On the solute-defect interaction in the framework of a defactant concept. Int. J. Mater. Res. 100, 483–487 (2009). AprCrossRef
17.
Wang, R.: Effects of hydrogen on the fracture toughness of a X70 pipeline steel. Corros. Sci. 51, 2803–2810 (2009). DecCrossRef
18.
Djukic, M.B., Sijacki Zeravcic, V., Bakic, G.M., Sedmak, A., Rajicic, B.: Hydrogen damage of steels: A case study and hydrogen embrittlement model. Engineering Failure Analysis 58, 485–498 (Dec 2015)
19.
Novak, P., Yuan, R., Somerday, B.P., Sofronis, P., Ritchie, R.O.: A statistical, physical-based, micro-mechanical model of hydrogen-induced intergranular fracture in steel. J. Mech. Phys. Solids 58, 206–226 (2010). FebCrossRef
20.
Nagumo, M.: Fundamentals of hydrogen embrittlement. Springer Singapore (2016)
21.
Hammersley. J., Handscomb, D.C.: Monte carlo methods. Flecher & Son Ltd Norwick (1964)
22.
23.
Du, Y.A., Rogal, J., Drautz, R.: Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study. Physical Review B - Condensed Matter and Materials Physics 86, 174110 (2012). NovCrossRef
24.
25.
26.
27.
Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965)MathSciNetCrossRef
28.
29.
Francis, G.P., Payne, M.C.: Finite basis set corrections to total energy pseudopotential calculations. J. Phys. Condes. Matter 2, 4395–4404 (1990)CrossRef
30.
Payne, M.C., Teter, M.P., Allan, D.C., Arias, T., Joannopoulos, J.D.: Iterative minimization techniques for ab initio total-energy calculations – molecular-dynamics and conjgate gradients. Rev. Mod. Phys. 64, 1045–1097 (1992)CrossRef
31.
Giannozzi, P. et al.: J. Phys.: Condens. Matter 29, 465901 (2017)
32.
Byrd, R., Nocedal, J., Yuan, Y.: Global convergence of a class of quasi-newton methods on convex problems. SIAM J. Numer. Anal. 24(5), 1171–1190 (1987)MathSciNetCrossRefMATH
33.
Clark, S.J., et al.: First principles methods using CASTEP. Zeitschrift fur Kristallographie 220, 567–570 (2005). May
34.
Mills, G., Jonsson, H., Schenter, G.K.: Surf. Sci. 324, 305 (1995)
35.
36.
Govind, N., Petersen, M., Fitzgerald, G., King-Smith, D., Andzelm, J.: A generalized synchronous transit method for transition state location. Comput. Mater. Sci. 28, 250–258 (2003)CrossRef
37.
Ernzerhof, M., Perdew, J.P.: Generalized gradient approximation to the angle and system-averaged exchange hole. J. Chem. Phys. 109, 3313 (1998). NovCrossRef
38.
Louie, S.G., Froyen, S., Cohen, M.L.: Nonlinear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B 26, 1738–1742 (1982). AugCrossRef
Metadata
Title
Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron
Authors
Gonzalo Álvarez
Alvaro Ridruejo
Javier Sánchez
Copyright Year
2023
Book
International RILEM Conference on Synergising Expertise towards Sustainability and Robustness of Cement-based Materials and Concrete Structures

Print ISBN: 978-3-031-33210-4

Electronic ISBN: 978-3-031-33211-1

Copyright Year: 2023

DOI
https://doi.org/10.1007/978-3-031-33211-1_8