Modeling hydrogen solvus in zirconium solution by the mesoscale phase-field modeling code Hyrax

Jun li Lin, Brent J Heuser

Research output: Contribution to journalArticle

Abstract

Zirconium-based alloys are common materials for light water reactor (LWR) fuel cladding. These alloys readily absorb hydrogen and are subjected to lose ductility due to hydride accumulation. A phase-field modeling code with Calphad-based free energy functions, Hyrax, has been used to model the hydrogen solvus in α-zirconium solution and the formation of the δ zirconium-hydride phase in the α-zirconium matrix. The modeled hydrogen solvus was compared against published experimental data; this is considered the first direct validation of Hyrax output. The effect of external stress on hydrogen solvus and hydride formation has also been modeled. A tensile stress was uniformly applied to a single zirconium crystal and a bi-crystal system. We observed that the stress does not affect hydrogen solvus but does cause hydride to accumulate in the crystalline which has the c-axis parallel to the stress direction. This is because the external stress creates a strain energy gradient across the system; the δ-hydride preferentially precipitates in the low strain energy region which yields more lattice misfit strain to compensate the gradient.

LanguageEnglish (US)
Pages224-231
Number of pages8
JournalComputational Materials Science
Volume156
DOIs
StatePublished - Jan 1 2019

Fingerprint

Phase Field
Zirconium
Hydrides
Hydrogen
hydrides
hydrogen
Modeling
Strain Energy
Strain energy
Crystal
zirconium hydrides
light water reactors
Gradient
gradients
Crystals
Ductility
Light water reactors
nuclear fuels
Accumulate
ductility

Keywords

  • Hydrogen solubility
  • MOOSE
  • Phase-field modeling
  • Zirconium

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Modeling hydrogen solvus in zirconium solution by the mesoscale phase-field modeling code Hyrax. / Lin, Jun li; Heuser, Brent J.

In: Computational Materials Science, Vol. 156, 01.01.2019, p. 224-231.

Research output: Contribution to journalArticle

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