Insights into oxygen diffusion in rare earth disilicate environmental barrier coatings
Source abstract
Abstract
Abstract Environmental barrier coatings (EBC) are crucial for the use of SiC-based ceramic matrix composites in high-temperature combustion environments, yet knowledge of oxygen diffusion in these coatings is limited. This study investigates oxygen diffusion dynamics in the β-RE2Si2O7 system to minimize oxygen penetration in rare earth disilicates. We analyze defect formation energy under varying oxygen conditions, identifying key diffusion mechanisms. In oxygen-rich environments, the most favorable neutral interstitial oxygen diffuses along the [110] direction. In oxygen-poor conditions, neutral oxygen vacancies rotate around Y and Si atoms, exhibiting a diffusivity of 6.59×10−22 m2/s at 1500 K for β-Yb2Si2O7. Under intermediate oxygen levels, charged interstitial oxygen diffuses via concerted interstitialcy along the [001] direction with a diffusivity of 6.21×10−17 m2/s. Additionally, alloying rare earth Y with Er and Yb increases diffusion barriers, contributing to improved EBC performance in extreme environments. The insights gained provides valuable guidance for designing robust coatings tailored to withstand extreme operational environments.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Advanced ceramic materials synthesis · Nuclear materials and radiation effects · High-Temperature Coating Behaviors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (38)
Show source-provided references
1. Daniel, T.-M., Bennett, C. & Hussain, T. A review on environmental barrier coatings: History, current state of the art and future developments. J Eur Ceram Soc 41, 1747–1768 (2021).10.1016/j.jeurceramsoc.2020.10.057 ↗
2. Stefan, E., Talic, B., Larring, Y., Gruber, A. & Peters, T. A. Materials challenges in hydrogen-fuelled gas turbines. Int Mater Rev 67, 461–486 (2022).10.1080/09506608.2021.1981706 ↗
3. Kane, K. A. et al. Steam oxidation of ytterbium disilicate environmental barrier coatings with and without a silicon bond coat. J Am Ceram Soc 104, 2285–2300 (2021).10.1111/jace.17650 ↗
4. Kimmel, J. et al. in Turbo Expo: Power for Land, Sea, and Air.
5. Sullivan, R. M. Reformulation of oxide growth equations for oxidation of silicon bond coat in environmental barrier coating systems. J Eur Ceram Soc 39, 5403–5409 (2019).10.1016/j.jeurceramsoc.2019.06.057 ↗
6. Singh, S., Nganbe, M. & Chen, K. Modeling oxygen permeability through topcoat and thermally grown oxide in dense Yb2Si2O7 environmental barrier coatings. J Am Ceram Soc 30, 6481–6495 (2021).10.1111/jace.17996 ↗
7. Deal, B. E. & Grove, A. S. General relationship for the thermal oxidation of silicon. J Appl Phys 36, 3770–3778 (1965).10.1063/1.1713945 ↗
8. Lee, K. N. Yb2Si2O7 Environmental barrier coatings with reduced bond coat oxidation rates via chemical modifications for long life. J Am Ceram Soc 102, 1507–1521 (2019).10.1111/jace.15978 ↗
9. Richards, B. T. et al. Response of ytterbium disilicate–silicon environmental barrier coatings to thermal cycling in water vapor. Acta Materialia 106, 1–14 (2016).10.1016/j.actamat.2015.12.053 ↗
10. Zhao, G., Xu, B., Ren, K., Shao, G. & Wang, Y. Oxygen diffusion through environmental barrier coating materials. Ceram Int 46, 19545–19549 (2020).10.1016/j.ceramint.2020.05.007 ↗
11. Good, B. S. Kinetic Monte Carlo simulations of oxygen diffusion in environmental barrier coating materials. MRS Adv 3, 511–518 (2018).10.1557/adv.2018.138 ↗
12. Fan, Y. et al. Theoretical investigation of formation and diffusion mechanisms for point defects in ytterbium and lutetium silicates. J Am Ceram Soc 105, 653–667 (2022).10.1111/jace.18069 ↗
13. Hao, S. & Sholl, D. S. Using first-principles calculations to accelerate materials discovery for hydrogen purification membranes by modeling amorphous metals. Energy Environ Sci 1, 175–183 (2008).10.1039/b806909n ↗
14. Hao, S. & Sholl, D. S. Rapid prediction of hydrogen permeation through amorphous metal membranes: an efficient computational screening approach. Energy Environ Sci 6, 232–240 (2013).10.1039/C2EE23180H ↗
15. Hao, S. & Wolverton, C. Lithium transport in amorphous Al2O3 and AlF3 for discovery of battery coatings. J Phys Chem C 117, 8009–8013 (2013).10.1021/jp311982d ↗
16. Tilley, R. J. D. Defects in Solids. (John Wiley & Sons, Inc., 2008).10.1002/9780470380758 ↗
17. Hao, S. & Sholl, D. S. Selection of dopants to enhance hydrogen diffusion rates in MgH2 and NaMgH3. Appl Phys Lett 94, 171909 (2009).10.1063/1.3127230 ↗
18. Hao, S. & Sholl, D. S. Hydrogen diffusion in MgH2 and NaMgH3 via concerted motions of charged defects. Appl Phys Lett 93, 251901 (2008).10.1063/1.3046737 ↗
19. Janotti, A. & Van de Walle, C. G. Native point defects in ZnO. Phys Rev B 76, 165202 (2007).10.1103/PhysRevB.76.165202 ↗
20. Y-Si-O ternary phase diagram https://oqmd.org/materials/composition/Y-Si-O.
21. Hao, S., Oleksak, R. P., Dogan, O. N. & Gao, M. C. Low-cost thermal/environmental barrier coatings: A first-principles study. Comp Mater Sci 230, 112541 (2023).10.1016/j.commatsci.2023.112541 ↗
22. Kresse, G. & Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54, 11169–11186 (1996).10.1103/PhysRevB.54.11169 ↗
23. Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Mater Sci 6, 15–50 (1996).10.1016/0927-0256(96)00008-0 ↗
24. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys Rev Lett 77, 3865 (1996).10.1103/PhysRevLett.77.3865 ↗
25. Van de Walle, C. G. & Neugebauer, J. First-principles calculations for defects and impurities: Applications to III-nitrides. J Appl Phys 95, 3851–3879 (2004).10.1063/1.1682673 ↗
26. Hao, S. & Sholl, D. S. Role of Schottky defects in hydrogen and metal diffusion in NaH, MgH2, and NaMgH3. J Phys Chem Lett 1, 2968–2973 (2010).10.1021/jz101118f ↗
27. Zhang, Y., Manzoor, A., Jiang, C., Aidhy, D. & Schwen, D. A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys. Comp Mater Sci 190, 110308 (2021).10.1016/j.commatsci.2021.110308 ↗
28. Zhang, X., Divinski, S. & Grabowski, B. Ab initio prediction of vacancy energetics in HCP Al-Hf-Sc-Ti-Zr high entropy alloys and the subsystems. Acta Materialia 227, 117677 (2022).10.1016/j.actamat.2022.117677 ↗
29. Schuler, T., Nastar, M., Li, K. & Fu, C.-C. Towards accurate thermodynamics from random energy sampling. Acta Materialia 276, 120074 (2024).10.1016/j.actamat.2024.120074 ↗
30. Saal, J. E., Kirklin, S., Aykol, M., Meredig, B. & Wolverton, C. Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD). JOM 65, 1501–1509 (2013).10.1007/s11837-013-0755-4 ↗
31. Kirklin, S. et al. The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies. npj Computational Mater 1, 15010 (2015).10.1038/npjcompumats.2015.10 ↗
32. Wang, L., Maxisch, T. & Ceder, G. Oxidation energies of transition metal oxides within the GGA+U framework. Phys Rev B 73, 195107 (2006).10.1103/PhysRevB.73.195107 ↗
33. Somjit, V. & Yildiz, B. Doping a-Al2O3 to reduce its hydrogen permeability: Thermodynamic assessment of hydrogen defects and solubility from first principles. Acta Materialia 169, 172–183 (2019).10.1016/j.actamat.2019.02.031 ↗
34. The NIST-JANAF Thermochemical Tables https://janaf.nist.gov/tables/O-001.html.
35. Henkelman, G., Uberuga, B. P. & Jonsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113, 9901–9904 (2000).10.1063/1.1329672 ↗
36. Flynn, C. P. Point defects and diffusion. (Clarendon, 1972).
37. Hao, S. & Sholl, D. S. Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculations. J Chem Phys 130, 244705 (2009).10.1063/1.3158619 ↗
38. Animasaun, I. L. et al. Ratio of momentum diffusivity to thermal diffusivity: introduction, meta-analysis, and scrutinization. (CRC Press, 2022).10.1201/9781003217374 ↗