First-principles analysis of intergranular fracture in UN by Σ5(210) grain boundary segregated Xe and vacancy
Source abstract
Abstract
Segregation of irradiation-generated xenon (Xe) atoms and vacancies to grain boundary (GB) leads to instability and brittleness of uranium mononitride (UN). However, theoretical knowledge about the energetics of its defective interface is lacking, whereas there has been considerable attention on unirradiated UN in experiments. Using first-principles methods, herein we compute the energies of segregation and fracture for typical fission defects. We find that, compared with vacancy, Xe tends more to segregate to Σ5(210) GB, enhancing sensitivity to intergranular fracture. Our predictions clarify the fundamental embrittlement mechanism of irradiated UN GB, which has been discussed so far only on pristine one.
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Research context
OpenAlex topics: Nuclear Materials and Properties · Fusion materials and technologies · Ion-surface interactions and analysis
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References (28)
Show source-provided references
1. Challenges and opportunities to alloyed and composite fuel architectures to mitigate high uranium density fuel oxidation: uranium mononitride10.1016/j.jnucmat.2021.153048 ↗
2. Steam oxidation of uranium mononitride in pure and reducing steam atmospheres to 1200 °C10.1016/j.jnucmat.2021.153487 ↗
3. Oxidation susceptibility of UN Σ5(210) grain boundary with Al/Cr/Ni dopant: a first-principles study10.1016/j.jnucmat.2023.154344 ↗
4. Irradiation effects on the fracture properties of UO2 fuels studied by micro-mechanical testing10.1016/j.jnucmat.2020.152179 ↗
5. Radiation stability of uranium mononitride
6. The role of charge and ionic radius on fission product segregation to a model UO2 grain boundary10.1063/1.4798347 ↗
7. First principles calculations of cohesive energy of fission-product-segregated grain boundary of UO210.1016/j.jnucmat.2022.153780 ↗
8. Mechanical properties at sub-microscale and macroscale of polycrystalline uranium mononitride10.1016/j.jnucmat.2008.09.019 ↗
9. Uranium nitride (UN) pellets with controllable microstructure and phase – fabrication by spark plasma sintering and their thermal-mechanical and oxidation properties10.1016/j.jnucmat.2021.153272 ↗
10. Theoretical investigation on incorporation and diffusion properties of Xe in uranium mononitride10.1021/jp510219a ↗
11. Incorporation of Kr and Xe in uranium mononitride: a density functional theory study10.1021/acs.jpcc.1c08523 ↗
12. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
13. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
14. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
15. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
16. First-principles investigation of uranium mononitride (UN): effect of magnetic ordering, spin-orbit interactions and exchange correlation functional10.1016/j.jnucmat.2021.153401 ↗
17. Electronic structure and elastic properties of strongly correlated metal oxides from first principles: LSDA + U, SIC-LSDA and EELS study of UO2 and NiO10.1002/(SICI)1521-396X(199803)166:1<429::AID-PSSA429>3.0.CO;2-F ↗
18. Ab-initio study of C and O impurities in uranium nitride10.1016/j.jnucmat.2016.06.008 ↗
19. Understanding xenon and vacancy behavior in UO2, UN and U3Si2: a comparative DFT+U study10.1039/D3CP01199B ↗
20. Development and application of a uranium mononitride (UN) potential: thermomechanical properties and Xe diffusion10.1016/j.jnucmat.2022.153553 ↗
21. Transport properties in dilute UN (X) solid solutions (X = Xe, Kr)10.1103/PhysRevB.94.174302 ↗
22. The incorporation of xenon at point defects and bubbles in uranium mononitride10.1016/j.jnucmat.2023.154656 ↗
23. Incorporation of volatile fission products in UN and PuN and comparison to oxides10.1016/j.jnucmat.2023.154267 ↗
24. First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals10.1016/j.actamat.2004.06.037 ↗
25. First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys10.1016/j.actamat.2020.09.070 ↗
26. A phase field formulation for hydrogen assisted cracking10.1016/j.cma.2018.07.021 ↗
27. Density functional theory calculation of helium segregation and decohesion effect in W110/Ni111 interphase boundary10.1063/5.0011744 ↗
28. The mechanistic prediction of transient fission-gas release from LWR fuel10.1016/0029-5493(80)90189-2 ↗