Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculation
In hydrogen-fueled gas turbines, protons are more likely to penetrate the ceramic layer of thermal barrier coating (TBC) system and eventually reach the metallic bond coat. The knowledge about the atomic mechanism of proton migration in the ceramic layer of TBCs is important to evaluate the feasibil...
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| Format: | Article |
| Language: | English |
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Tsinghua University Press
2025-07-01
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| Series: | Journal of Advanced Ceramics |
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| Online Access: | https://www.sciopen.com/article/10.26599/JAC.2025.9221099 |
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| author | Baoshuai Liu Juanli Zhao Kaili Chu Yuchen Liu Yiran Li Jingyang Wang Bin Liu |
| author_facet | Baoshuai Liu Juanli Zhao Kaili Chu Yuchen Liu Yiran Li Jingyang Wang Bin Liu |
| author_sort | Baoshuai Liu |
| collection | DOAJ |
| description | In hydrogen-fueled gas turbines, protons are more likely to penetrate the ceramic layer of thermal barrier coating (TBC) system and eventually reach the metallic bond coat. The knowledge about the atomic mechanism of proton migration in the ceramic layer of TBCs is important to evaluate the feasibility of using current TBCs in hydrogen-fueled gas turbines. In this work, tetragonal zirconia (T-ZrO2) and yttria-stabilized tetragonal zirconia (T-YSZ) are focused on, and the configurations, formation energies, and migration of hydrogen defects are studied. The orientation of O–H bond is related to the length of Zr–O bond. This characteristic orientation leads to the differentiation of proton migration paths from the cubic phase and further results in the anisotropy of proton migration. Moreover, the isolated Y atom and Y–oxygen vacancy (VO)–Y triple are introduced into the T-ZrO2 supercell to investigate their impacts on proton migration. The former has a limited impact, while the oxygen vacancy has a significant trapping effect on protons. This trapping effect is attributed to changes in the local characteristics (especially the electronic properties) of O atoms near VO due to lattice distortion. These findings provide critical insights into the proton migration mechanisms in TBCs, which are essential for optimizing TBCs for hydrogen-fueled gas turbine applications. |
| format | Article |
| id | doaj-art-a17a9a8bfbc34c25b3b079dbc642da0e |
| institution | Kabale University |
| issn | 2226-4108 2227-8508 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Tsinghua University Press |
| record_format | Article |
| series | Journal of Advanced Ceramics |
| spelling | doaj-art-a17a9a8bfbc34c25b3b079dbc642da0e2025-08-20T03:40:14ZengTsinghua University PressJournal of Advanced Ceramics2226-41082227-85082025-07-01147922109910.26599/JAC.2025.9221099Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculationBaoshuai Liu0Juanli Zhao1Kaili Chu2Yuchen Liu3Yiran Li4Jingyang Wang5Bin Liu6School of Materials Science and Engineering, Shanghai University, Shanghai 200444, ChinaJiangxi Provincial Key Laboratory of Advanced Electronic Materials and Devices, Jiangxi Science & Technology Normal University, Nanchang 330038, ChinaSchool of Materials Science and Engineering, Shanghai University, Shanghai 200444, ChinaCollege of Sciences, Nanjing Agricultural University, Nanjing 210095, ChinaSchool of Materials Science and Engineering, Shanghai University, Shanghai 200444, ChinaInstitute of Coating Technology for Hydrogen Gas Turbines, Liaoning Academy of Materials, Shenyang 110004, ChinaSchool of Materials Science and Engineering, Shanghai University, Shanghai 200444, ChinaIn hydrogen-fueled gas turbines, protons are more likely to penetrate the ceramic layer of thermal barrier coating (TBC) system and eventually reach the metallic bond coat. The knowledge about the atomic mechanism of proton migration in the ceramic layer of TBCs is important to evaluate the feasibility of using current TBCs in hydrogen-fueled gas turbines. In this work, tetragonal zirconia (T-ZrO2) and yttria-stabilized tetragonal zirconia (T-YSZ) are focused on, and the configurations, formation energies, and migration of hydrogen defects are studied. The orientation of O–H bond is related to the length of Zr–O bond. This characteristic orientation leads to the differentiation of proton migration paths from the cubic phase and further results in the anisotropy of proton migration. Moreover, the isolated Y atom and Y–oxygen vacancy (VO)–Y triple are introduced into the T-ZrO2 supercell to investigate their impacts on proton migration. The former has a limited impact, while the oxygen vacancy has a significant trapping effect on protons. This trapping effect is attributed to changes in the local characteristics (especially the electronic properties) of O atoms near VO due to lattice distortion. These findings provide critical insights into the proton migration mechanisms in TBCs, which are essential for optimizing TBCs for hydrogen-fueled gas turbine applications.https://www.sciopen.com/article/10.26599/JAC.2025.9221099thermal barrier coatings (tbcs)hydrogen-fueled gas turbinehydrogen defectsproton migrationdensity functional theory |
| spellingShingle | Baoshuai Liu Juanli Zhao Kaili Chu Yuchen Liu Yiran Li Jingyang Wang Bin Liu Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculation Journal of Advanced Ceramics thermal barrier coatings (tbcs) hydrogen-fueled gas turbine hydrogen defects proton migration density functional theory |
| title | Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculation |
| title_full | Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculation |
| title_fullStr | Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculation |
| title_full_unstemmed | Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculation |
| title_short | Unraveling the atomic-scale mechanisms of hydrogen defects behavior in yttria-stabilized tetragonal zirconia by first principles calculation |
| title_sort | unraveling the atomic scale mechanisms of hydrogen defects behavior in yttria stabilized tetragonal zirconia by first principles calculation |
| topic | thermal barrier coatings (tbcs) hydrogen-fueled gas turbine hydrogen defects proton migration density functional theory |
| url | https://www.sciopen.com/article/10.26599/JAC.2025.9221099 |
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