Modeling of hydrogen embrittlement in single crystal Ni

A large-scale molecular dynamics simulation by the embedded atom method was carried out on hydrogen embrittlement of a single crystal containing 1,021,563 nickel atoms. The details of the deformation in the specimen were identified by a new method of the deformation analysis. Plenty of slip deformation occurred around the crack tip and in the bulk of the hydrogen-free specimen. Hydrogen embrittlement was most serious in the specimen hydrogen-charged in the notched area. Serious embrittlement was also observed in the specimen hydrogen-charged in the slip planes, in which dislocation emission was localized at the crack tip and enhanced on the planes where hydrogen atoms were located. It is considered that the fracture process is due to the hydrogen-enhanced decohesion mechanism.

[1]  HVEM studies of the effects of hydrogen on the deformation and fracture of AISI type 316 austenitic stainless steel , 1990 .

[2]  Xuejun Xu,et al.  Simulation of hydrogen embrittlement at crack tip in nickel single crystal by embedded atom method : Advances in computational materials science and engineering II , 2001 .

[3]  R. Hoagland,et al.  An atomic simulation of the influence of hydrogen on the fracture behavior of nickel , 1992 .

[4]  H. Vehoff.  Hydrogen related material problems , 1997 .

[5]  E. Haller,et al.  Hydrogen interactions with defects in crystalline solids , 1992 .

[6]  Neville Reid Moody,et al.  COMMENT: Trapping of hydrogen to lattice defects in nickel , 1995 .

[7]  G. Smith,et al.  A note on nickel hydride , 1961 .

[8]  H. Birnbaum,et al.  An HVEM study of hydrogen effects on the deformation and fracture of nickel , 1986 .

[9]  H. Birnbaum,et al.  Effects of hydrogen and carbon on thermally activated deformation in nickel , 1992 .

[10]  M. Baskes,et al.  Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals , 1983 .

[11]  Herbert Herman,et al.  Treatise on Materials Science and Technology , 1979 .

[12]  H. Wipf.  Hydrogen in Metals III , 1997 .

[13]  M. Baskes,et al.  Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals , 1984 .

[14]  R. Jones,et al.  Modeling environmental effects on crack growth processes , 1985 .

[15]  S. Okamoto,et al.  Hydrogen embrittlement of a single crystal of iron on a nanometre scale at a crack tip by molecular dynamics , 1999 .