Atomistic simulation of the hydrogen-induced fracture process in an iron-based superalloy

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Austenitic superalloys exhibit dramatic reductions in ductility and crack growth resistance when high fugacity hydrogen and hydrogen-producing environments trigger a change in fracture mode from microvoid coalescence to slip band and intergranular fracture. Of particular importance is the change to intergranular fracture. We have therefore combined the Embedded Atom Method (EAM) with Monte Carlo simulations and molecular dynamics calculations to help define the effects of hydrogen on segregation and fracture at the atomic level. Nickel was used to simulate the face-centered-cubic austenite lattice while symmetric and asymmetric {sigma}9 tilt boundaries were used to simulate grain boundaries. These simulations show that ... continued below

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14 p.

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Moody, N.R.; Foiles, S.M.; Baskes, M.I. & Angelo, J.E. December 31, 1995.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Livermore, CA (United States)
    Place of Publication: Livermore, California

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Description

Austenitic superalloys exhibit dramatic reductions in ductility and crack growth resistance when high fugacity hydrogen and hydrogen-producing environments trigger a change in fracture mode from microvoid coalescence to slip band and intergranular fracture. Of particular importance is the change to intergranular fracture. We have therefore combined the Embedded Atom Method (EAM) with Monte Carlo simulations and molecular dynamics calculations to help define the effects of hydrogen on segregation and fracture at the atomic level. Nickel was used to simulate the face-centered-cubic austenite lattice while symmetric and asymmetric {sigma}9 tilt boundaries were used to simulate grain boundaries. These simulations show that grain boundaries are strong trap sites for hydrogen. They further show that hydrogen dramatically reduces the bond strength between atoms at grain boundary sites while inhibiting dislocation generation.

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14 p.

Notes

OSTI as DE96004377

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  • Symposium on new techniques for characterizing corrosion and stress corrosion, Cleveland, OH (United States), 29 Oct 1995

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  • Other: DE96004377
  • Report No.: SAND--95-8549C
  • Report No.: CONF-9510273--1
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 172133
  • Archival Resource Key: ark:/67531/metadc665592

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  • December 31, 1995

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  • June 29, 2015, 9:42 p.m.

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  • April 12, 2016, 8:23 p.m.

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Moody, N.R.; Foiles, S.M.; Baskes, M.I. & Angelo, J.E. Atomistic simulation of the hydrogen-induced fracture process in an iron-based superalloy, article, December 31, 1995; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc665592/: accessed September 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.