A kinetic model for simulating non-equilibrium mass transport in oxides applied to hematite growth under irradiation
Bibliographic record
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 radiation effects · Iron oxide chemistry and applications · Fusion materials and technologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (85)
Show source-provided references
1. Structural and electrochemical features of fast oxide ion conductors10.1016/S1466-6049(01)00118-0 ↗
2. Radiation damage effects in Ga 2 O 3 materials and devices10.1039/C8TC04193H ↗
3. Cluster dynamics simulation of uranium self-diffusion during irradiation in UO210.1016/j.jnucmat.2019.151787 ↗
4. Hydrogen pickup measurements in zirconium alloys: Relation to oxidation kinetics10.1016/j.jnucmat.2014.03.001 ↗
5. Transport processes during the growth of oxide films at elevated temperature10.1103/RevModPhys.57.437 ↗
6. Theory of the oxidation of metals10.1088/0034-4885/12/1/308 ↗
7. Low-temperature oxidation10.1007/BF00603582 ↗
8. A point defect model for anodic passive films: I. Film growth kinetics10.1149/1.2127591 ↗
9. The history of the point defect model for the passive state: a brief review of film growth aspects10.1016/j.electacta.2010.11.005 ↗
10. Oxide film growth kinetics on metals and alloys: I. Physical model10.1149/2.036306jes ↗
11. Beitrag zur theorie des anlaufvorgangs10.1515/zpch-1933-2105 ↗
12. The influence of radiation on the corrosion of stainless steel10.1016/0010-938X(86)90087-9 ↗
13. Role of irradiation and irradiation defects on the oxidation first stages of a 316L austenitic stainless steel10.1016/j.corsci.2019.108194 ↗
14. Effects of radiation-induced defects on corrosion10.1146/annurev-matsci-080819-123403 ↗
15. The corrosion of materials in water irradiated by 800 MeV protons10.1016/S0022-3115(99)00248-2 ↗
16. How irradiation promotes intergranular stress corrosion crack initiation10.1016/j.pmatsci.2024.101255 ↗
17. Accelerated corrosion and oxide dissolution in 316L stainless steel irradiated in situ in high temperature water10.1016/j.jnucmat.2017.05.043 ↗
18. Multilayer interface tracking model of zirconium clad oxidation10.1016/j.jnucmat.2018.07.025 ↗
19. Determination of dose rate effects on Zircaloy oxidation using proton irradiation and oxygen transport modeling10.1016/j.jnucmat.2019.05.039 ↗
20. The design, setup and operational testing of the irradiation and corrosion experiment (ICE)10.1016/j.jnucmat.2008.02.021 ↗
21. Ferritic/martensitic steels–overview of recent results10.1016/S0022-3115(02)01082-6 ↗
22. Ferritic/martensitic steels for next-generation reactors10.1016/j.jnucmat.2007.05.005 ↗
23. Current status and recent research achievements in ferritic/martensitic steels10.1016/j.jnucmat.2014.06.017 ↗
24. Oxide scale characterization and study of oxidation kinetics in T91 steel exposed to dry air at high temperatures (873–1073 K)
25. TEM comparative study on oxide films of 316L and T91 steel exposed to 350–500 °C steam10.1016/j.jmst.2023.07.046 ↗
26. Evolution mechanisms of T91 steel in subcritical conditions and role of an internal oxidation zone10.1007/s11085-018-9837-6 ↗
27. Influence of temperature on the oxidation behaviour of a ferritic-martensitic steel in supercritical water10.1016/j.corsci.2016.10.020 ↗
28. Degradation of HT9 under simultaneous ion beam irradiation and liquid metal corrosion10.1016/j.jnucmat.2016.06.039 ↗
29. Diffusion of 55Fe in Fe2O3 single crystals10.1016/0022-3697(85)90114-3 ↗
30. Oxygen diffusion in MgO and α-Fe2O310.1111/j.1151-2916.1983.tb10618.x ↗
31. Self-diffusion in α-Fe 2 O 3 natural single crystals10.1007/BF02376000 ↗
32. Measurement of iron self-diffusion in hematite single crystals by secondary ion-mass spectrometry (SIMS) and comparison with cation self-diffusion in corundum-structure oxides10.1080/14786430500323795 ↗
33. Cation self-diffusion and the isotope effect in Fe2O310.1016/0022-3697(85)90182-9 ↗
34. Point defects and transport in haematite (Fe2O3-ɛ)10.1080/01418619308213994 ↗
35. Fermi level pinning in heavily neutron-irradiated GaN10.1063/1.2361157 ↗
36. Mechanism of Fermi-level stabilization in semiconductors10.1103/PhysRevB.37.4760 ↗
37. A first-principles investigation of point defect structure and energetics in ThO210.1063/5.0087369 ↗
38. Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review10.1016/j.commatsci.2018.02.049 ↗
39. Efficient simulation of kinetics of radiation induced defects: A cluster dynamics approach10.1016/j.jnucmat.2013.10.009 ↗
40. Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation10.1016/j.jnucmat.2011.05.045 ↗
41. Oxygen transport in off-stoichiometric uranium dioxide mediated by defect clustering dynamics10.1063/1.4914137 ↗
42. Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2
43. Model for transport and reaction of defects and carriers within displacement cascades in gallium arsenide10.1063/1.4906104 ↗
44. Mathematical theory of the kinetics of the coagulation of colloidal solutions
45. General theory of bimolecular reaction rates in solids and liquids10.1063/1.1744051 ↗
46. First-principles theory of nonradiative carrier capture via multiphonon emission10.1103/PhysRevB.90.075202 ↗
47. Impact of radiation-induced point defects on thermal carrier decay processes in GaAs10.1016/j.actamat.2022.118480 ↗
48. Thermodynamics of native point defects in α-Fe 2 O 3: an ab initio study10.1039/c3cp53311e ↗
49. Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations
50. Limitation of Fermi level shifts by polaron defect states in hematite photoelectrodes10.1038/s41467-018-06838-2 ↗
51. Hole localization in Fe 2 O 3 from density functional theory and wave-function-based methods
52. Iron resonant photoemission spectroscopy on anodized hematite points to electron hole doping during anodization10.1002/cphc.201200074 ↗
53. An ab initio model of electron transport in hematite (α-Fe 2 O 3) basal planes10.1063/1.1558534 ↗
54. Polaronic structure of excess electrons and holes for a series of bulk iron oxides10.1039/C9CP06482F ↗
55. Finite volume methods
56. Moukalled · 2016
57. Primary radiation damage: A review of current understanding and models10.1016/j.jnucmat.2018.10.027 ↗
58. Recent advances in schottky barrier concepts10.1016/S0927-796X(01)00037-7 ↗
59. Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion10.1103/PhysRevLett.67.2339 ↗
60. Electrostatics-based finite-size corrections for first-principles point defect calculations10.1103/PhysRevB.89.195205 ↗
61. Electrostatic interactions between charged defects in supercells10.1002/pssb.201046289 ↗
62. Elastic modeling of point-defects and their interaction10.1016/j.commatsci.2018.01.053 ↗
63. Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions10.1016/j.jelechem.2021.115178 ↗
64. Approaching chemical accuracy with density functional calculations: Diatomic energy corrections10.1103/PhysRevB.87.075150 ↗
65. Efficient first-principles prediction of solid stability: Towards chemical accuracy10.1038/s41524-018-0065-z ↗
66. Testing the r2SCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction10.1021/acsmaterialsau.2c00059 ↗
67. Composition, structure, and stability of RuO 2 (110) as a function of oxygen pressure10.1103/PhysRevB.65.035406 ↗
68. Oxidation energies of transition metal oxides within the GGA+ U framework10.1103/PhysRevB.73.195107 ↗
69. Formation enthalpies by mixing GGA and GGA+ U calculations10.1103/PhysRevB.84.045115 ↗
70. A framework for quantifying uncertainty in DFT energy corrections10.1038/s41598-021-94550-5 ↗
71. NIST-JANAF thermochemical tables 4th ed.
72. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
73. Critical assessment of the thermodynamics of vacancy formation in Fe2O3 using hybrid density functional theory10.1021/acs.jpcc.0c07522 ↗
74. Interplay between defect transport and cation spin frustration in corundum-structured oxides
75. Thermokinetics of point defects in α-Fe2O310.1088/2516-1075/acd158 ↗
76. Bulk and short-circuit anion diffusion in epitaxial Fe2O3 films quantified using buried isotopic tracer layers
77. Radiation-enhanced anion transport in hematite10.1021/acs.chemmater.0c04235 ↗
78. Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy10.1016/j.cpc.2019.06.017 ↗
79. Oxidation of iron in the temperature range of 260–470 °C10.1149/1.2428232 ↗
80. A study of iron oxidation processes by Mössbauer spectroscopy10.1016/S0010-938X(72)90704-4 ↗
81. A study of the growth of iron oxides by Mössbauer spectroscopy10.1016/S0010-938X(73)80075-7 ↗
82. Was · 2007
83. Dose rate dependent cation & anion radiation enhanced diffusion in hematite10.1039/D2TA03403D ↗
84. Theory of transitions in dose dependence of radiation effects in structural alloys10.1016/0022-3115(93)90130-Q ↗
85. Effect of cold work on the oxidation of iron from 400–650 °C10.1016/S0010-938X(66)80039-2 ↗