journal article·2026-03

Corrosion study of zirconium alloys via molecular dynamics simulations: I. oxygen migration in zirconium oxides under low-dose irradiation induced displacement damage

Xiang Li, Jinsong Zhang, Shuang Dai, Ke Wang, Yi Wang, Jia Tang, Shubo Yang, Qi Cao

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 · Fusion materials and technologies · Nuclear materials and radiation effects

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

References (63)

Show source-provided references
1. Transmission electron microscopy characterization of zircaloy-4 and ZIRLO oxide layers10.1016/j.jnucmat.2014.09.073 ↗
2. J. Godlewski, J.P. Gros, M. Lambertin, J.F. Wadier, H. Weidinger, Raman spectroscopy study of the tetragonal-to-monoclinic transition in zirconium oxide scales and determination of overall oxygen diffusion by nuclear microanalysis of O18, (1991).10.1520/STP25520S ↗
3. Theory of ordered mixture phases. III
4. Aqueous corrosion of the zircaloys at low temperatures10.1016/0022-3115(69)90208-6 ↗
5. Origin of the cubic rate law in zirconium alloy oxidation
6. Oxidation kinetics of low-Sn zircaloy-4 at the temperature range from 773 to 1,573K10.1080/18811248.2003.9715351 ↗
7. The coupled current charge compensation model for zirconium alloy fuel cladding oxidation: I. Parabolic oxidation of zirconium alloys10.1016/j.corsci.2015.07.003 ↗
8. Some thoughts on the mechanisms of in-reactor corrosion of zirconium alloys10.1016/j.jnucmat.2004.09.029 ↗
9. Corrosion of zirconium alloys demonstrated by using impedance spectroscopy10.1016/j.jnucmat.2018.08.005 ↗
10. Corrosion of zirconium alloys used for nuclear fuel cladding10.1146/annurev-matsci-070214-020951 ↗
11. F. Garzarolli, M. Garzarolli, P. Rudling, PWR Zr alloy cladding water side corrosion.
12. Processes occurring during the breakdown of oxide films on zirconium alloys10.1016/0022-3115(69)90126-3 ↗
13. The influence of oxide stress on the breakaway oxidation of zircaloy-210.1016/0022-3115(70)90180-7 ↗
14. The effect of Sn on autoclave corrosion performance and corrosion mechanisms in Zr–Sn–Nb alloys10.1016/j.actamat.2013.03.046 ↗
15. Temperature sensitivity and transition kinetics of uniform corrosion of zirconium alloys in superheated steam10.1016/j.heliyon.2024.e33266 ↗
16. Role of microchannels in breakaway oxidation of Zr alloy under high-temperature steam oxidation at 1000 °C10.1016/j.corsci.2022.110204 ↗
17. Structure of zirconium alloy oxides formed in pure water studied with synchrotron radiation and optical microscopy: relation to corrosion rate10.1016/j.jnucmat.2003.08.038 ↗
18. The cyclic nature of corrosion of zircaloy-4 in 633 K water10.1016/0022-3115(79)90042-4 ↗
19. The cyclic nature of corrosion of Zr and Zr-Sn in high-temperature water (633 K): a long-term in situ impedance spectroscopic study10.1149/1.1602079 ↗
20. Transmission electron microscopy examination of oxide layers formed on Zr alloys10.1016/j.jnucmat.2005.10.012 ↗
21. D. Feron, C. RICHET, B. Bonin, F. Nguyen, Corrosion and alteration of nuclear materials, (2010).
22. Room temperature oxygen exchange and diffusion in nanometer-thick ZrO2 and MoO3 films
23. Haurais · 2016
24. A working hypothesis on oxidation kinetics of Zircaloy10.1016/S0022-3115(01)00695-X ↗
25. Oxidation and equilibrium in nonstoichiometric zirconium dioxide powder10.1149/1.2428078 ↗
26. L.D. Kirkbride, D.E. Thomas, Ionic transport in zirconium oxide, (1956).
27. 1977
28. R.C. Asher, D. Davies, T. Kirstein, P.A.J. Mccullen, J.F. White, The effects of radiation on the corrosion of some Zr alloys, 10(10) (1970) 0–707.10.1016/S0010-938X(70)80041-5 ↗
29. Billot · 1991
30. The oxidation and corrosion of zirconium and its alloys VI. The mechanism of the fission fragment induced corrosion of Zircaloy-210.1149/1.2428027 ↗
31. K. Colas, R. Verlet, M. Tupin, Z. Cai, P. Bossis, Microstructure evolution in ion-irradiated oxidized zircaloy-4 studied with synchrotron radiation microdiffraction and transmission electron microscopy, (2018).10.1520/STP159720160115 ↗
32. The O−Zr (Oxygen-Zirconium) system10.1007/BF02881546 ↗
33. Electric field tuning of oxygen stoichiometry at oxide surfaces: molecular dynamics simulations studies of zirconia10.1039/b913154j ↗
34. Direct observation of space-charge-induced electric fields at oxide grain boundaries10.1038/s41467-024-53014-w ↗
35. Charged species redistribution at electrochemical interfaces: a model system of the zirconium oxide/water interface10.1039/D2CP05566J ↗
36. Stochastic core–shell (SCS) approximation for accelerated atomistic modeling of irradiation-induced damage in materials10.1016/j.commatsci.2022.111337 ↗
37. Interatomic potentials for cubic zirconia and yttria-stabilized zirconia optimized by genetic algorithm
38. Oxygen diffusion in yttria stabilised zirconia—Experimental results and molecular dynamics calculations10.1039/B300151M ↗
39. Cacuci · 2010
40. The discrepancies in multistep damage evolution of yttria-stabilized zirconia irradiated with different ions10.1016/j.jnucmat.2013.06.033 ↗
41. Coupling nuclear predictions into damage simulations with spectra-pka10.1080/00295639.2024.2342506 ↗
42. Optimizing the primary knock-on atom for simulating particle radiation-induced structural damage in Zr-based metals10.1209/0295-5075/117/16001 ↗
43. Displacement energies for Zr measured in a HVEM10.1016/0022-3115(89)90210-9 ↗
44. Threshold displacement energy in yttria-stabilized zirconia10.1002/pssc.200673752 ↗
45. Atom probe tomography study of alloying element distributions in Zr alloys and their oxides10.1016/j.jnucmat.2013.08.055 ↗
46. How the crystallography and nanoscale chemistry of the metal/oxide interface develops during the aqueous oxidation of zirconium cladding alloys10.1016/j.actamat.2012.09.021 ↗
47. Studies regarding corrosion mechanisms in zirconium alloys
48. Oxidation of zircaloy-4 during in situ proton irradiation and corrosion in PWR primary water10.1557/jmr.2014.408 ↗
49. Effects of Zn injection on the oxide film characteristics of zirconium alloy fuel cladding exposed to high-temperature pressurized water with or without subcooled nucleate boiling10.1016/j.jnucmat.2024.155210 ↗
50. Corrosion protection and failure mechanism of ZrO2 coating on zirconium alloy Zry-4 under varied LiOH concentrations in lithiated water at 360 °C/18.5 MPa10.1016/j.apsusc.2023.159173 ↗
51. Diffusion of oxygen in growing zirconia films10.1016/0022-3115(68)90058-5 ↗
52. Dynamic annealing of defects in irradiated zirconia-based ceramics10.1557/JMR.2008.0104 ↗
53. In-situ TEM study of irradiation-induced damage mechanisms in monoclinic-ZrO 210.1016/j.actamat.2020.08.064 ↗
54. Klein · 1955
55. Irradiation-induced phase transformation in Zirconia10.1063/1.1722448 ↗
56. T.P. Kaloni, J. Patel, B. Ellis, H. Fritzsche, E. Torres, Computational simulation on radiation damage in GaAs-based betavoltaic cells, Radiat. Phys. Chem. 238.10.1016/j.radphyschem.2025.113207 ↗
57. Calculation of oxygen diffusion coefficients in oxide films formed on low-temperature annealed Zr alloys and their related corrosion behavior10.3390/met9080850 ↗
58. Oxygen exchange and transport in thin zirconia films on Si (100)10.1103/PhysRevB.62.R13290 ↗
59. Douglass · 1962
60. Stress dependence of oxygen diffusion in ZrO2 film10.1016/j.nimb.2012.12.021 ↗
61. Pelleg · 2015 · 301
62. Diffusion of oxygen in zirconium and its relation to oxidation and corrosion10.1149/1.2428837 ↗
63. Oxygen-ion diffusivity in hypostoichiometric zirconium dioxide10.1016/0022-3115(68)90003-2 ↗