journal article·2026-01

Exploring the effects of solute segregation on strength of UO2 and α-U3O8 Σ5 (210)/[001] symmetrical tilt grain boundaries by first-principles calculations

Zhiyuan Huang, Lidong Ma, Jianbao Zhang, Dongpeng Hua, Qing Zhou, Lei Yang, Haifeng Wang

Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Nuclear Materials and Properties · Nuclear reactor physics and engineering · Radioactive element chemistry and processing

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (76)

Show source-provided references
1. Oxygen isotopic composition of U3O8 synthesized from U metal, uranyl nitrate hydrate, and UO3 as a signature for nuclear forensics10.1021/acsomega.1c07042 ↗
2. Long-term storage of spent nuclear fuel10.1038/nmat4226 ↗
3. Spent fuel rod splitting due to UO2 oxidation during dry storage: assessment of the database10.1016/j.pnucene.2008.09.006 ↗
4. Electronic structure and coulomb correlation energy in UO2 single crystal10.1016/0038-1098(80)91210-7 ↗
5. Calculation of structural and defect properties of α-U3O810.1039/JM9910100105 ↗
6. Neutron diffraction study of the in situ oxidation of UO210.1021/ic9000889 ↗
7. Quantifying morphological features of α-U3O8 with image analysis for nuclear forensics10.1021/acs.analchem.6b05020 ↗
8. Structure and properties of amorphous uranium dioxide10.1016/j.actamat.2020.10.069 ↗
9. Density functional theory investigation of the layered uranium oxides U3O8 and U2O510.1039/C4DT02493A ↗
10. First-principles study of elastic and thermodynamic properties of UO2, γ-UO3 and α-U3O810.1016/j.jnucmat.2022.154084 ↗
11. First principles calculations of cohesive energy of fission-product-segregated grain boundary of UO210.1016/j.jnucmat.2022.153780 ↗
12. Principal physical parameters characterizing the interactions between irradiation-induced point defects and several tilt symmetric grain boundaries in Fe, Mo and W10.1016/j.jnucmat.2013.09.046 ↗
13. The electrical behaviors of grain boundaries in polycrystalline optoelectronic materials10.1002/adma.202304855 ↗
14. Fission gas release from UO2 nuclear fuel: a review10.1016/j.jnucmat.2018.08.019 ↗
15. Grain boundaries in polycrystalline materials for energy applications: first principles modeling and electron microscopy10.1063/5.0175150 ↗
16. Enrichment of chromium at grain boundaries in chromia doped UO210.1016/j.jnucmat.2023.154250 ↗
17. Three-dimensional phase-field modeling of porosity dependent intergranular fracture in UO210.1016/j.commatsci.2019.109269 ↗
18. How irradiation promotes intergranular stress corrosion crack initiation10.1016/j.pmatsci.2024.101255 ↗
19. Understanding grain boundaries – The role of crystallography, structural descriptors and machine learning10.1016/j.commatsci.2019.02.047 ↗
20. Irradiation effects on the fracture properties of UO2 fuels studied by micro-mechanical testing10.1016/j.jnucmat.2020.152179 ↗
21. A review of grain boundary and heterointerface characterization in polycrystalline oxides by (scanning) transmission electron microscopy10.3390/cryst11080878 ↗
22. The control of brittleness and development of desirable mechanical properties in polycrystalline systems by grain boundary engineering10.1016/S1359-6454(99)00275-X ↗
23. Effects of grain boundaries and surfaces on electronic and mechanical properties of solid electrolytes10.1002/aenm.202304230 ↗
24. Toughening of brittle materials by grain boundary engineering10.1016/j.msea.2004.01.140 ↗
25. Segregation engineering enables nanoscale martensite to austenite phase transformation at grain boundaries: a pathway to ductile martensite10.1016/j.actamat.2013.06.055 ↗
26. Effect of fission defects on tensile strength of U3Si2 Σ5(210) grain boundary from first-principles calculations10.1039/D3CP05774G ↗
27. First-principles analysis of intergranular fracture in UN by Σ5(210) grain boundary segregated Xe and vacancy10.1016/j.jnucmat.2024.155051 ↗
28. Austenite grain boundary segregation and precipitation of boron in low-C steels and their role on the heterogeneous nucleation of ferrite10.1016/j.actamat.2023.118947 ↗
29. Unveiling the nucleation and growth of Zr oxide precipitates in internally oxidized Nb3Sn superconductors10.1016/j.jallcom.2024.176044 ↗
30. J. Bruno, R.C. Ewing, Spent nuclear fuel, elements 2(6) (2006) 343–349.10.2113/gselements.2.6.343 ↗
31. Experimental and numerical study of fracture mechanisms in UO2 nuclear fuel10.1016/j.engfailanal.2014.07.019 ↗
32. Co-segregation behavior of Sc and Zr solutes and their effect on the Al Σ5 (210) [110]symmetrical tilt grain boundary: a first-principles study10.1039/C9CP03002F ↗
33. Controlling the strength of Zr (101¯2) grain boundary by nonmetallic impurities doping: a DFT study10.1016/j.jmst.2019.07.017 ↗
34. Exploring the effects of solute segregation on the strength of Zr {101¯1} grain boundary: a first-principles study10.1016/j.jallcom.2019.152153 ↗
35. First-principles study of impurity segregation in zirconia, hafnia, and yttria-stabilized-zirconia grain boundaries10.1016/j.jeurceramsoc.2019.04.039 ↗
36. Multiscale simulation of xenon diffusion and grain boundary segregation in UO210.1016/j.jnucmat.2015.03.019 ↗
37. The role of charge and ionic radius on fission product segregation to a model UO2 grain boundary10.1063/1.4798347 ↗
38. Quantifying local atomic distortions in UO2 grain boundaries: correlation with energetic and electronic properties10.1021/acs.inorgchem.3c02179 ↗
39. Tilt grain boundary stability in uranium dioxide and effect on xenon segregation10.1016/j.jnucmat.2023.154302 ↗
40. Grain boundaries in uranium dioxide: scanning electron microscopy experiments and atomistic simulations10.1111/j.1551-2916.2010.04295.x ↗
41. Atomic structure of grain boundaries in UO2 bicrystals: a coupled high resolution transmission electron microscopy/atomistic simulation approach10.1016/j.scriptamat.2021.114191 ↗
42. Atomic structure of a CeO2 grain boundary: the role of oxygen vacancies10.1021/nl1029336 ↗
43. Towards the dependence of radiation damage on the grain boundary character and grain size in tungsten: a combined study of molecular statics and rate theory10.1016/j.jnucmat.2022.153637 ↗
44. Self-healing properties of nanocrystalline materials: a first-principles analysis of the role of grain boundaries10.1039/C6CP02505F ↗
45. Grain boundary energy effect on grain boundary segregation in an equiatomic high-entropy alloy
46. Effect of symmetric and asymmetric tilt grain boundaries on the tensile behaviour of bcc-niobium10.1016/j.commatsci.2017.11.005 ↗
47. Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach10.1007/s10853-020-05488-4 ↗
48. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
49. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
50. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
51. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
52. Surface structure and bonding in the strongly correlated metal oxides NiO and UO210.1116/1.581232 ↗
53. Systematic analysis of core photoemission spectra for actinide di-oxides and rare-earth sesqui-oxides10.1143/PTPS.108.117 ↗
54. Systematic analysis of 4f core photoemission spectra in actinide oxides10.1143/JPSJ.60.49 ↗
55. Method for locating low-energy solutions within DFT+U10.1103/PhysRevB.82.195128 ↗
56. GGA+U study of the incorporation of iodine in uranium dioxide10.1140/epjb/e2009-00145-0 ↗
57. Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study10.1063/1.4757615 ↗
58. Screened hybrid and DFT+U studies of the structural, electronic, and optical properties of U3O8
59. Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics10.1002/adem.202201847 ↗
60. Coincidence lattice model for the structure and energy of grain boundaries10.1016/0001-6160(81)90005-5 ↗
61. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data10.1107/S0021889811038970 ↗
62. Lanthanum energetics in cubic ZrO2 and UO2 from DFT and DFT +U studies10.1016/j.jnucmat.2011.03.042 ↗
63. A first-principles simulation study on solubility of La, Nd, Zr and Mo in UO2 and U3O810.1016/j.jnucmat.2024.155414 ↗
64. Electrostatics-based finite-size corrections for first-principles point defect calculations10.1103/PhysRevB.89.195205 ↗
65. Anisotropic charge screening and supercell size convergence of defect formation energies10.1103/PhysRevB.87.094111 ↗
66. Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO210.1016/j.jnucmat.2014.11.120 ↗
67. Defect segregation facilitates oxygen transport at fluorite UO2 grain boundaries10.1098/rsta.2019.0026 ↗
68. Embrittlement of interfaces by solute segregation10.1016/0921-5093(89)90372-9 ↗
69. The effect of rare earth dopants on grain boundary cohesion in alumina10.1016/j.jeurceramsoc.2006.07.001 ↗
70. Segregation behavior of alloying elements at Ni Σ5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary10.1016/j.matchemphys.2020.123977 ↗
71. Effect of transition metal segregation on strength of Cu Σ5 [001](210) symmetrical tilt grain boundary: insight from DFT calculation10.1016/j.physb.2024.416466 ↗
72. Segregation behavior and embrittling effect of lanthanide La, Ce, Pr, and Nd at Σ3(111) tilt symmetric grain boundary in α-Fe10.1088/1674-1056/ab5277 ↗
73. Effect of lateral contraction and magnetism on the energy release upon fracture in metals: first-principles computational tensile tests10.1103/PhysRevB.79.144114 ↗
74. First-principles study on the grain boundary embrittlement of metals by solute segregation: part I. Iron (Fe)-solute (B, C, P, and S) systems10.1007/s11661-010-0381-5 ↗
75. The effect of vanadium impurity on nickel Σ5(012) grain boundary10.1016/j.msea.2013.04.047 ↗
76. Universal binding energy curves for metals and bimetallic interfaces10.1103/PhysRevLett.47.675 ↗