Intergranular fracture in UO2: derivation of traction-separation law from atomistic simulations
In this study, the intergranular fracture behavior of UO2 was studied by molecular dynamics simulations using the Basak potential. In addition, the constitutive traction-separation law was derived from atomistic data using the cohesive-zone model. In the simulations a bicrystal model with the (100) symmetric tilt E5 grain boundaries was utilized. Uniaxial tension along the grain boundary normal was applied to simulate Mode-I fracture. The fracture was observed to propagate along the grain boundary by micro-pore nucleation and coalescence, giving an overall intergranular fracture behavior. Phase transformations from the Fluorite to the Rutile and Scrutinyite phases were identified at the propagating crack tips. These new phases are metastable and they transformed back to the Fluorite phase at the wake of crack tips as the local stress concentration was relieved by complete cracking. Such transient behavior observed at atomistic scale was found to substantially increase the energy release rate for fracture. Insertion of Xe gas into the initial notch showed minor effect on the overall fracture behavior.
- Research Organization:
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Sponsoring Organization:
- DOE - NE
- DOE Contract Number:
- DE-AC07-05ID14517
- OSTI ID:
- 1114575
- Report Number(s):
- INL/CON-13-29027
- Resource Relation:
- Conference: GLOBAL 2013: International Nuclear Fuel Cycle Conference,Salt Lake City,09/29/2013,10/03/2013
- Country of Publication:
- United States
- Language:
- English
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