DFT-assisting experimental insights into the thermally grown oxide of thermal barrier coatings with Cr2AlC as the bond coat
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OpenAlex topics: High-Temperature Coating Behaviors · MXene and MAX Phase Materials · Advanced ceramic materials synthesis
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References (84)
Show source-provided references
1. Advanced structural ceramics in aerospace propulsion10.1038/nmat4687 ↗
2. Rare-earth tantalates for next-generation thermal barrier coatings10.1016/j.pmatsci.2024.101265 ↗
3. Thermal barrier coatings for gas-turbine engine applications10.1126/science.1068609 ↗
4. Molten-volcanic-ash-phobic thermal barrier coating based on biomimetic structure10.1002/advs.202205156 ↗
5. Materials challenges in hydrogen-fuelled gas turbines10.1080/09506608.2021.1981706 ↗
6. On the oxidation and interdiffusion behavior of an AlCoCrFeNiY high-entropy alloy bond coat on a directionally solidified Ni-based superalloy10.1016/j.jmst.2023.10.049 ↗
7. Materials design for the next generation thermal barrier coatings10.1146/annurev.matsci.33.011403.113718 ↗
8. Femtosecond laser polishing with high pulse frequency for improving performance of specialised aerospace material systems: MCrAlY coatings in thermal barrier coating system10.1016/j.ijmachtools.2022.103954 ↗
9. Control of polymorphism in Al2O3 scale formed by oxidation of alumina-forming alloys10.1016/j.corsci.2009.09.031 ↗
10. Microstructure evolution and elemental diffusion behavior near the interface of Cr2AlC and single crystal superalloy DD5 at elevated temperatures10.1016/j.matdes.2020.108776 ↗
11. High-temperature oxidation behavior in YSZ coated Cr2AlC and CoNiCrAlY substrates10.1016/j.surfcoat.2020.126239 ↗
12. Near-infrared trapping by surface plasmons in randomized platinum-ceramic metamaterial for thermal barrier coatings10.1002/smtd.202201691 ↗
13. Rare earth oxides stabilized La2Zr2O7 TBCs: EB-PVD, thermal conductivity and thermal cycling life10.1016/j.surfcoat.2018.10.045 ↗
14. Chemical scissor–mediated structural editing of layered transition metal carbides10.1126/science.add5901 ↗
15. Rapid synthesis, electrical, and mechanical properties of polycrystalline Fe2AlB2 bulk from elemental powders10.1111/jace.15058 ↗
16. A fast composition-stability machine learning model for screening MAX phases and guiding discovery of Ti2SnN10.26599/JAC.2025.9221050 ↗
17. Breaking the trade-off of hardness–ductility in (Cr1−xMox)2AlC MAX phase coatings via a hierarchical structure10.26599/JAC.2024.9220971 ↗
18. MAX phases – Past, present, and future10.1016/j.mattod.2023.11.010 ↗
19. High-temperature oxidation and hot corrosion of Cr2AlC10.1016/j.actamat.2007.07.024 ↗
20. A critical review of the oxidation of Ti2AlC, Ti3AlC2 and Cr2AlC in air10.1080/21663831.2013.806364 ↗
21. Bonding and oxidation protection of Ti2AlC and Cr2AlC for a Ni-based superalloy10.1016/j.jeurceramsoc.2018.10.019 ↗
22. Cold spray deposition of Cr2AlC MAX phase for coatings and bond-coat layers10.1016/j.jeurceramsoc.2018.11.035 ↗
23. Cr2AlC MAX phase as bond coat for thermal barrier coatings: processing, testing under thermal gradient loading, and future challenges10.1111/jace.16935 ↗
24. Critical scale grain size for optimal lifetime of TBCs10.1016/j.jmst.2021.12.007 ↗
25. Effect of thickness on thermal cyclic lifetime and failure mode of plasma-sprayed TBCs10.1111/jace.12868 ↗
26. Thermal cycling testing of TBCs on Cr2AlC MAX phase substrates10.1016/j.surfcoat.2018.02.035 ↗
27. First-principles application in the research field of thermal barrier coating
28. Phase stability and weak metallic bonding within ternary-layered borides CrAlB, Cr2AlB2, Cr3AlB4, and Cr4AlB610.1111/jace.16206 ↗
29. Lattice dynamics, Raman and IR vibrations of stable Al/Si-containing MAB phases: an ab initio and experimental study10.1111/jace.19954 ↗
30. Improving the density functional theory prediction accuracy for elastic moduli and thermal expansion of MoAlB, Fe2AlB2, and Mn2AlB210.1111/jace.19809 ↗
31. Theoretical screening, intrinsic brittleness and thermal properties of the S-containing MAX carbides and borides10.1016/j.jmat.2023.04.005 ↗
32. Ablation-resistant yttrium-modified high-entropy refractory metal silicide (NbMoTaW)Si2 coating for oxidizing environments up to 2100°C10.1016/j.mattod.2024.08.012 ↗
33. New insights into the mechanisms of TiB2(001) thermal oxidation combining molecular dynamics and density functional theory calculations10.1016/j.actamat.2023.119463 ↗
34. Enhancing oxidation resistance of MoAlB based on its anisotropic oxidation mechanism: a theoretical calculation guided experimental investigation10.1016/j.actamat.2023.119431 ↗
35. Atomic level insights into the Ti2AlC oxidation mechanism by the combination of density functional theory and ab initio molecular dynamics calculations10.1016/j.corsci.2021.109756 ↗
36. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
37. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
38. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
39. Improvement of the durability of thermal barrier coating by pre-oxidation10.1016/j.corsci.2023.111806 ↗
40. Microstructural evolution of NiCoCrAlY coated directionally solidified superalloy10.1016/j.surfcoat.2022.128487 ↗
41. The alloy theoretic automated toolkit: A user guide10.1016/S0364-5916(02)80006-2 ↗
42. Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations10.1021/j100135a014 ↗
43. LOBSTER: A tool to extract chemical bonding from plane-wave based DFT10.1002/jcc.24300 ↗
44. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
45. A unified formulation of the constant temperature molecular dynamics methods10.1063/1.447334 ↗
46. Review of progress in calculation and simulation of high-temperature oxidation10.1016/j.pmatsci.2024.101348 ↗
47. Oxidation and creep behavior of textured Ti2AlC and Ti3AlC210.1016/j.jeurceramsoc.2021.10.018 ↗
48. Adsorption energy in oxygen electrocatalysis10.1021/acs.chemrev.1c01003 ↗
49. Failure mechanisms associated with the thermally grown oxide in plasma-sprayed thermal barrier coatings10.1016/S1359-6454(00)00171-3 ↗
50. Comparison of microstructural evolution and oxidation behaviour of NiCoCrAlY and CoNiCrAlY as bond coats used for thermal barrier coatings10.1016/j.surfcoat.2018.08.024 ↗
51. The effect of preoxidation atmosphere on oxidation behavior and thermal cycle life of thermal barrier coatings10.1016/j.msea.2006.08.099 ↗
52. DFT-assisting experimental insights into interfacial inter-diffusion of TBCs with Cr2AlC as the bond coat10.1016/j.actamat.2025.120823 ↗
53. Effect of Mo on microstructure and oxidation of NiCoCrAlY coatings on high Nb containing TiAl alloys10.1016/j.apsusc.2017.07.026 ↗
54. Isothermal oxidation behavior of HVAF-sprayed NiCoCrAlY coatings10.1016/j.surfcoat.2025.131861 ↗
55. Highly oxidation resistant MCrAlY bond coats prepared by heat treatment under low oxygen content10.1016/j.surfcoat.2019.04.046 ↗
56. Effect of pre-treatment temperatures on the oxidation behaviors and surface roughening mechanisms of NiCoCrAlYHf coating10.1016/j.corsci.2023.111548 ↗
57. Comparative study of temperature-dependent oxidation and interdiffusion behavior on NiCoCrAlYHf-coated nickel-based single-crystal superalloys10.1007/s10853-024-10353-9 ↗
58. Lifetime estimation of Cr2AlC MAX phase foam based on long-term oxidation and fracture mechanisms10.1016/j.mtla.2020.100718 ↗
59. Atomistic insights into sluggish crystal growth in an undercooled CoNiCrFe multi-principal element alloy10.1016/j.jallcom.2023.168881 ↗
60. Understanding the initial stage oxidation and microstructural evolution of detonation sprayed NiCoCrAlY bond coat using in-situ high-temperature X-ray diffraction10.1016/j.corsci.2022.110521 ↗
61. Oxidation behavior and failure mechanism of NiCoCrAl eutectic multi-principal element alloys co-doped with Y and Hf at 1100°C and 1200°C10.1016/j.corsci.2025.112944 ↗
62. The failure behavior of thermally grown oxide of the AlCoCrFeNi bond coating prepared by atmospheric plasma spray at 900–1000°C10.1016/j.jmrt.2023.09.068 ↗
63. On orientation relationship of the Ti5Si3 precipitates in a TiAl alloy10.1016/S0921-5093(03)00507-0 ↗
64. Research on oxidation kinetics of CoNiCrAlY coatings in pure steam environment10.1016/j.corsci.2023.111532 ↗
65. Enhancing the high temperature oxidation behavior of Cr2AlC coatings by reducing grain boundary nanoporosity10.1080/21663831.2020.1854358 ↗
66. Pushing the grain size limit of pressureless-sintered alumina nanocrystalline ceramics by non-oxidizing atmospheres10.1016/j.actamat.2024.120166 ↗
67. Comparative study on the initial oxidation behavior of conventional and nanocrystalline MCrAlY coatings - effect of microstructure evolution and dynamic mechanisms10.1016/j.actamat.2022.118264 ↗
68. Oxidation kinetics of microcrystalline Ni-11.5Cr-4.5Co-0.5Al superalloy sheet fabricated by Electron Beam Physical Vapor Deposition at 800°C10.1016/j.matlet.2007.05.036 ↗
69. New model for low-temperature oxidation of copper single crystal10.1016/j.apsusc.2013.03.096 ↗
70. Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina10.1103/PhysRevB.87.214105 ↗
71. The C-Cr (Carbon-Chromium) system10.1007/BF02841701 ↗
72. Gas-pressure combustion sintering and properties of Cr3C2 ceramic and its composite with TiC10.2109/jcersj.100.605 ↗
73. Fiber damage and high temperature tensile properties of Al2O3 fiber reinforced NiAl-matrix composites with and without hBN-interlayer10.1016/j.msea.2007.02.072 ↗
74. Adsorption and diffusion of oxygen on metal surfaces studied by first-principle study: a review10.1016/j.jmst.2020.04.063 ↗
75. Ab initio study on the adsorption mechanism of oxygen on Cr2AlC (0001) surface10.1016/j.apsusc.2014.07.065 ↗
76. Oxidation of Cr2AlC (0001): insights from ab initio calculations10.1007/s11837-013-0741-x ↗
77. Study on anisotropic oxide formation rate in the initial corrosion stage of 90Cu-10Ni alloy in alkaline NaCl solution by experiments and first-principles calculation10.1016/j.corsci.2022.110768 ↗
78. Alkaline oxygen reduction/evolution reaction electrocatalysis: a critical review focus on orbital structure, non-noble metal catalysts, and descriptors10.1016/j.cej.2024.155005 ↗
79. First-principles calculations of γ-Al2O3/Al interfaces10.1016/j.actamat.2023.118786 ↗
80. Towards a better understanding of the high-temperature oxidation of MAX phase Cr2AlC10.1016/j.jeurceramsoc.2021.12.057 ↗
81. Exploring high-performance environmental barrier coatings for rare earth silicates: A combined approach of first principles calculations and machine learning10.1016/j.jmat.2024.07.006 ↗
82. Enhanced anti-corrosion property of Hf modified (Ni,Pt)Al coating in high-temperature salt fog: DFT calculations and experimental analysis10.1016/j.cej.2025.162667 ↗
83. DFT-assisting discovery and characterization of a hexagonal MAB-phase V3PB410.1016/j.jmat.2023.07.002 ↗
84. Density functional theory insights into ternary layered boride MoAlB10.1016/j.actamat.2017.04.031 ↗