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.
| Language | English (US) |
|---|---|
| Pages | 224-231 |
| Number of pages | 8 |
| Journal | Computational Materials Science |
| Volume | 156 |
| DOIs | |
| State | Published - Jan 1 2019 |
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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 journal › Article
}
TY - JOUR
T1 - Modeling hydrogen solvus in zirconium solution by the mesoscale phase-field modeling code Hyrax
AU - Lin, Jun li
AU - Heuser, Brent J
PY - 2019/1/1
Y1 - 2019/1/1
N2 - 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.
AB - 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.
KW - Hydrogen solubility
KW - MOOSE
KW - Phase-field modeling
KW - Zirconium
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UR - http://www.scopus.com/inward/citedby.url?scp=85054304067&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2018.09.051
DO - 10.1016/j.commatsci.2018.09.051
M3 - Article
VL - 156
SP - 224
EP - 231
JO - Computational Materials Science
T2 - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -