journal article·2010-04

Atomistic simulations of stress corrosion cracking

Patrick Arnoux

Corrosion Science· Volume 52· Issue 4
Publisher page

Abstract

Stress corrosion cracking (SCC) of stainless steels and nickel alloys in pressurised water reactors (PWR) has been studied for many years but the mechanism at atomic scale is still under debate. The purpose of this paper is to use atomistic calculations, molecular statics (MS) to describe the sequence of phenomena occurring at the crack tip of an SCC fracture. MS simulations with EAM potentials have been carried out on Ni bicrystals containing hydrogen. The calculations show that compression force applied on the crack lips with H at the GB causes brittle rupture. A theoretical model of SCC cracking has been proposed which fits particularly SCC of irradiated stainless steels (IASCC).
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Hydrogen embrittlement and corrosion behaviors in metals · Nuclear Materials and Properties · Fusion materials and technologies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (22)

Show source-provided references
1. Dislocation enhancement and inhibition induced by films on crack surfaces10.1016/0001-6160(83)90187-6 ↗
2. Stress-corrosion cracking10.1016/0022-3697(87)90120-X ↗
3. An atomistic simulation of the influence of hydrogen on the fracture behavior of nickel10.1557/JMR.1992.2080 ↗
4. Early stage SCC initiation analysis of fcc Fe–Cr–Ni ternary alloy at 288°C: a quantum chemical molecular dynamics approach10.1016/j.corsci.2009.01.005 ↗
5. Ab initio study on the interaction of chlorides with defect-free hydroxylated NiO surfaces10.1016/j.corsci.2009.01.028 ↗
6. First-principles calculations of the electrochemical reactions of water at an immersed Ni(111)/H2O interface10.1149/1.2357721 ↗
7. G.A. Young, W.W. Wilkening, D.S. Morton, E. Richey, N. Lewis, The mechanism and modelling of intergranular stress corrosion cracking of nickel–chromium–iron alloys exposed to high purity water, in: Proceedings of the 12th International Conference on Environmental Degradation of Materials in Nuclear Power Systems – Water Reactors, 2005.
8. Atomistic study of the effect of hydrogen on dislocation emission from a mode II crack tip in alpha iron
9. S. Garruchet, O. Politano, P. Arnoux, V. Vignal, Numerical studies of the diffusion processes in nickel–oxygen systems by variable charge molecular dynamics, Defect Diffus. Forum, 2009.10.4028/www.scientific.net/DDF.297-301.513 ↗
10. Sih · 1968 · vol. 2 · 125
11. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
12. S.J. Plimpton, R. Pollock, M. Stevens, Particle-mesh Ewald and rRESPA for parallel molecular dynamics simulations, in: Proceedings of the Eighth SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis, MN, March 1997.
13. Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field10.1021/jp0561064 ↗
14. Agnostic interactions and dissociation in the first layer of water on Pt(111)10.1021/ja049920y ↗
15. Trapping of hydrogen to lattice defects in nickel10.1088/0965-0393/3/3/001 ↗
16. The role of grain boundary misorientation in intergranular cracking of Ni–16Cr–9Fe in 360°C argon and high-purity water10.1007/BF02665051 ↗
17. Grain boundary design and control for high temperature materials10.1016/0921-5093(93)90306-Y ↗
18. Interfacial energies of tilt boundaries in aluminium. Experimental and theoritical determination10.1016/0036-9748(71)90064-0 ↗
19. R.W. Staehle, J.A. Gorman, Progress in understanding and mitigating corrosion on the secondary side in PWR steam generators, in: 10th International Conference of the Environmental Degradation of Materials in Nuclear Power Systems – Water Reactors, Special Topic Paper, NACE International, Houston, TX, 2002, Section 3.5.3.
20. O. Raquet, E. Herms, F. Vaillant, T. Couvant, J.-M. Boursier, SCC of cold worked austenitic stainless steels in PWR conditions, in: 12th International Symposium on Environmental Degradation of Materials in Nuclear Power Reactors, Salt Lake City, USA, August 2005.
21. L.E. Thomas, S.M. Bruemmer, Analytical transmission electron microscopy characterization of stress corrosion cracks an irradiated type 316 stainless steel core component, in: Proceedings of the International Symposium Fontevraud V, 23–27 September 2002.
22. Localized deformation and IASCC initiation in austenitic stainless steels10.1016/j.jnucmat.2008.08.032 ↗