Mechanisms of oxycarbide formation on ZrC, HfC, and TaC surfaces during early oxidation: Insights from computational simulations
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: Semiconductor materials and devices · Advanced ceramic materials synthesis · Advanced materials and composites
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (61)
Show source-provided references
1. Materials design for hypersonics10.1038/s41467-024-46753-3 ↗
2. Insights into the bond behavior and mechanical properties of hafnium carbide under high pressure and high temperature10.1021/acs.inorgchem.0c02800 ↗
3. The effect of extreme temperature in an oxidising atmosphere on dense tantalum carbide (TaC)10.1007/s10853-012-6740-4 ↗
4. Processing and properties of ZrC, ZrN and ZrCN ceramics: a review10.1179/1743676115Y.0000000061 ↗
5. Properties and characteristics of ZrC10.1016/B978-0-08-056033-5.00023-9 ↗
6. Processing and properties of high-entropy ultra-high temperature carbides10.1038/s41598-018-26827-1 ↗
7. Electronic structure of the Zr suboxide layer formed on a ZrC(1 0 0) surface10.1016/S0039-6028(02)01520-0 ↗
8. Auger electron spectroscopy analysis of cross-section surface of oxidized titanium carbide single crystal10.1111/j.1151-2916.2003.tb03618.x ↗
9. Kinetics and mechanism of the oxidation of ZrC10.1016/0925-8388(94)90042-6 ↗
10. Oxidation kinetics of zirconium carbide at relatively low temperatures10.1111/j.1151-2916.1990.tb06678.x ↗
11. The oxidation kinetics of zirconium diboride and zirconium carbide at high temperatures10.1149/1.2426263 ↗
12. Influence of the non-metal species on the oxidation kinetics of Hf, HfN, HfC, and HfB2 coatings10.1016/j.matdes.2021.110136 ↗
13. Oxidation and mechanism of single crystal carbides with formation of carbon10.2109/jcersj.109.1267_S33 ↗
14. Oxidation of metals by short circuit and lattice diffusion of oxygen10.1016/0001-6160(61)90192-4 ↗
15. Oxidation of single crystals of hafnium carbide in a temperature range of 600° to 900°C10.1111/j.1151-2916.1997.tb03048.x ↗
16. Effect of solid oxidation products on the ablation mechanisms of ZrC and HfC based coatings above 2000°C10.1016/j.jmrt.2022.12.039 ↗
17. Thermal stability of refractory carbide/boride composites10.1016/S0254-0584(01)00486-2 ↗
18. Oxidation studies on TaC based ultra-high temperature ceramic composites under plasma arc jet exposure10.1016/j.corsci.2016.03.013 ↗
19. The effect of extreme temperature in an oxidising atmosphere on dense tantalum carbide (TaC)10.1007/s10853-012-6740-4 ↗
20. Photoelectron spectroscopy study of the oxidation of ZrC(100)10.1143/JJAP.39.5217 ↗
21. Preparation and oxidation behavior of Cf/C–TaC composites10.1016/j.matchemphys.2020.123428 ↗
22. First-principles calculations of the elastic properties of ZrC and ZrN10.1016/j.jallcom.2004.01.058 ↗
23. Electronic, mechanical and thermodynamic properties of ZrC, HfC and their solid solutions studied by first-principles calculation10.1016/j.ssc.2021.114481 ↗
24. First-principles study of elastic and stability properties of ZrC-ZrN and ZrC-TiC alloys10.1088/0953-8984/21/39/395503 ↗
25. First-principles calculations on elasticity and the thermodynamic properties of TaC under pressure10.1002/pssb.200945014 ↗
26. Electronic structure and thermal conductivity of zirconium carbide with hafnium additions10.1111/jace.17860 ↗
27. Oxidation and equilibrium morphology of zirconium carbide low index surfaces using DFT and atomistic thermodynamic modeling10.1021/acs.jpcc.6b01460 ↗
28. Surface activity of early transition-metal oxycarbides: CO2 adsorption case study10.1021/acs.jpcc.8b11942 ↗
29. The adsorption and dissociation of O 2 on Pd and Pt modified TaC (1 0 0) surface: a first principles study10.1016/j.apsusc.2017.12.181 ↗
30. Adsorption of atomic oxygen on HfC and TaC (1 1 0) surface from first principles10.1016/j.apsusc.2012.07.145 ↗
31. A systematic density functional study of molecular oxygen adsorption and dissociation on the (001) surface of group IV-VI transition metal carbides10.1021/jp0754987 ↗
32. A monolayer of Pd on ZrC(0 0 1) speeds up O2 dissociation: an ab initio study10.1016/j.apsusc.2020.148050 ↗
33. Role of kinetics in the selective surface oxidations of transition metal carbides10.1021/jp0616056 ↗
34. Density functional study of the adsorption of atomic oxygen on the (001) surface of early transition-metal carbides10.1021/jp065126i ↗
35. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors10.1088/0953-8984/22/37/375504 ↗
36. Interaction of oxygen with ZrC(001) and VC(001): photoemission and first-principles studies10.1103/PhysRevB.72.075427 ↗
37. Oxygen adsorption on ideal ZrB2 and ZrC surfaces10.1016/j.jallcom.2020.154655 ↗
38. Ultra-high temperature deformation in TaC and HfC10.1016/j.jeurceramsoc.2018.07.017 ↗
39. Periodic DFT and atomistic thermodynamic modeling of reactivity of H2, O2, and H2O molecules on bare and oxygen modified ZrC (100) surface10.1021/jp503208n ↗
40. Structural and elastic properties of ZrC under high pressure10.1016/j.matchemphys.2009.02.031 ↗
41. Lattice dynamics of transition-metal carbides10.1103/PhysRevB.8.5082 ↗
42. The formation energy and interaction energy of point defects in ZrC10.1016/j.jnucmat.2021.153235 ↗
43. Solid state metathesis routes to transition metal carbides10.1039/a808642g ↗
44. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
45. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
46. A climbing image nudged elastic band method for finding saddle points and minimum energy paths
47. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points10.1063/1.1323224 ↗
48. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code10.1016/j.cpc.2021.108033 ↗
49. Metadynamics10.1002/wcms.31 ↗
50. Bulk and surface properties of metal carbides: implications for catalysis10.1039/C7CP06336A ↗
51. Oxidation and mechanism of single crystal carbides with formation of carbon10.2109/jcersj.109.1267_S33 ↗
52. X-ray transitions for studying the electronic structure of 5d metals10.1103/PhysRevB.64.073108 ↗
53. FP-LAPW investigation of electronic structure of TaN and TaC compounds10.1016/j.commatsci.2004.12.010 ↗
54. Prediction of the material with highest known melting point from ab initio molecular dynamics calculations10.1103/PhysRevB.92.020104 ↗
55. Oxidation behavior of novel ultra-high temperature hafnium-zirconium carbonitrides: effect of nitrogen and metal ratios10.1016/j.ceramint.2023.10.291 ↗
56. Novel nitrogen-doped hafnium carbides for advanced ablation resistance up to 3273 K10.1016/j.corsci.2021.109623 ↗
57. Improved oxidation resistance of (Zr-Nb-Hf-Ta)(C, N) high entropy carbonitrides10.1016/j.corsci.2023.111583 ↗
58. Novel refractory high-entropy ceramics: transition metal carbonitrides with superior ablation resistance10.1016/j.corsci.2021.109359 ↗
59. Temperature-dependent stable phase domains of Zr–C–N (Zr–ZrC–ZrC0.96–Zr(C1−xNx)−ZrN, x = 0.1–0.9) systems from ab initio calculations and experimental results10.1016/j.jallcom.2016.09.048 ↗
60. Effects of chemical complexity on the initial oxidation resistance of HfC1−xNx ceramics10.1016/j.commatsci.2023.112037 ↗
61. Oxidation behavior of novel ultra-high temperature hafnium-zirconium carbonitrides: effect of nitrogen and metal ratios10.1016/j.ceramint.2023.10.291 ↗