Atomistic simulations of stress corrosion cracking

被引：16
作者：
Arnoux, Patrick [1 ]
机构：
[1] CEA Saclay, DEN, DPC, SCCME,LECA, F-91191 Gif Sur Yvette, France
来源：
CORROSION SCIENCE | 2010年 / 52卷 / 04期
关键词：
Molecular statics; SCC; IASCC; Modelling studies; MOLECULAR-DYNAMICS; HYDROGEN; SURFACES; WATER; DISSOCIATION; INITIATION; NICKEL;
D O I：
10.1016/j.corsci.2009.12.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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). (C) 2010 Elsevier Ltd. All rights reserved.
引用
收藏
页码：1247 / 1257
页数：11
相关论文
共 22 条
  • [1] TRAPPING OF HYDROGEN TO LATTICE-DEFECTS IN NICKEL
    ANGELO, JE
    MOODY, NR
    BASKES, MI
    [J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 1995, 3 (03) : 289 - 307
  • [2] Ab initio study of the interaction of chlorides with defect-free hydroxylated NiO surfaces
    Bouzoubaa, Asmae
    Diawara, Boubakar
    Maurice, Vincent
    Minot, Christian
    Marcus, Philippe
    [J]. CORROSION SCIENCE, 2009, 51 (04) : 941 - 948
  • [3] THE ROLE OF GRAIN-BOUNDARY MISORIENTATION IN INTERGRANULAR CRACKING OF NI-16CR-9FE IN 360-DEGREES-C ARGON AND HIGH-PURITY WATER
    CRAWFORD, DC
    WAS, GS
    [J]. METALLURGICAL TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 1992, 23 (04): : 1195 - 1206
  • [4] Early stage SCC initiation analysis of fcc Fe-Cr-Ni ternary alloy at 288 °C: A quantum chemical molecular dynamics approach
    Das, Nishith Kumar
    Suzuki, Ken
    Ogawa, Kazuhiro
    Shoji, Tetsuo
    [J]. CORROSION SCIENCE, 2009, 51 (04) : 908 - 913
  • [5] GARRUCHET S, 2009, DEFECT DIFFUS FORUM
  • [6] INTERFACIAL ENERGIES OF TILT BOUNDARIES IN ALUMINIUM - EXPERIMENTAL AND THEORETICAL DETERMINATION
    HASSON, GC
    GOUX, C
    [J]. SCRIPTA METALLURGICA, 1971, 5 (10): : 889 - &
  • [7] AN ATOMIC SIMULATION OF THE INFLUENCE OF HYDROGEN ON THE FRACTURE-BEHAVIOR OF NICKEL
    HOAGLAND, RG
    HEINISCH, HL
    [J]. JOURNAL OF MATERIALS RESEARCH, 1992, 7 (08) : 2080 - 2088
  • [8] Agostic interactions and dissociation in the first layer of water on Pt(111)
    Jacob, T
    Goddard, WA
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (30) : 9360 - 9368
  • [9] Localized deformation and IASCC initiation in austenitic stainless steels
    Jiao, Z.
    Was, G. S.
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2008, 382 (2-3) : 203 - 209
  • [10] Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field
    Ludwig, J
    Vlachos, DG
    van Duin, ACT
    Goddard, WA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (09) : 4274 - 4282
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