Hydrogen effects on nanovoid nucleation in face-centered cubic single-crystals

Mei Q. Chandler*, M. F. Horstemeyer, M. I. Baskes, P. M. Gullett, G. J. Wagner, B. Jelinek

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

Monte Carlo (MC) and molecular dynamics (MD) simulations using embedded atom method (EAM) potentials were performed to study nanovoid nucleation in single-crystal nickel specimens in a hydrogen-precharged and a hydrogen dynamically-charged condition. In the hydrogen-precharged condition, MC simulations were performed to introduce hydrogen atoms in an unstressed specimen. MD simulations were then performed to study nanovoid nucleation and the associated plasticity. In the dynamically-charged condition, a novel coupled MD-MC process was used to introduce hydrogen into the specimen while the specimen was being strained until nanovoid nucleation occurred. The simulation results revealed that hydrogen only reduced the nanovoid nucleation stress in the precharged case slightly but caused a lower strain-hardening and a significant reduction in the nanovoid nucleation stress in the dynamically-charged case.

Original languageEnglish (US)
Pages (from-to)95-104
Number of pages10
JournalActa Materialia
Volume56
Issue number1
DOIs
StatePublished - Jan 2008

Keywords

  • Hydrogen
  • Molecular dynamics
  • Monte Carlo
  • Nanovoid

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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