Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8
Abstract Lithium aluminate ceramics, LiAlO2 and LiAl5O8, show promise in nuclear environments due to their excellent radiation tolerance. Molecular dynamics simulations investigate grain boundaries (GB) and their role in defect evolution. Results reveal that GBs act as efficient defect sinks, with L...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-02-01
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| Series: | npj Materials Degradation |
| Online Access: | https://doi.org/10.1038/s41529-025-00565-y |
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| author | Ankit Roy Weilin Jiang Giridhar Nandipati Andrew M. Casella David J. Senor Ayoub Soulami Ram Devanathan |
| author_facet | Ankit Roy Weilin Jiang Giridhar Nandipati Andrew M. Casella David J. Senor Ayoub Soulami Ram Devanathan |
| author_sort | Ankit Roy |
| collection | DOAJ |
| description | Abstract Lithium aluminate ceramics, LiAlO2 and LiAl5O8, show promise in nuclear environments due to their excellent radiation tolerance. Molecular dynamics simulations investigate grain boundaries (GB) and their role in defect evolution. Results reveal that GBs act as efficient defect sinks, with Li and Al atoms exhibiting distinct behaviors during displacement cascades. Tritium migration in LiAlO2 is also studied, showing rapid diffusion and stable configurations with oxygen, corroborated by ab initio simulations from the literature. The calculated tritium diffusion coefficient of 1.33 × 10−¹⁴ m²/s aligns with the literature, validating the model. LiAl5O8 demonstrates superior defect healing compared to LiAlO2, attributed to enhanced atomic transfer between grains and GBs. These findings reveal key insights into defect dynamics, providing essential insights for their application in tritium-producing burnable absorber rods (TPBARs). |
| format | Article |
| id | doaj-art-c0e8e07260c643cd8f09d6bfa04bfd79 |
| institution | DOAJ |
| issn | 2397-2106 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Materials Degradation |
| spelling | doaj-art-c0e8e07260c643cd8f09d6bfa04bfd792025-08-20T03:03:50ZengNature Portfolionpj Materials Degradation2397-21062025-02-019111410.1038/s41529-025-00565-yMolecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8Ankit Roy0Weilin Jiang1Giridhar Nandipati2Andrew M. Casella3David J. Senor4Ayoub Soulami5Ram Devanathan6Pacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryAbstract Lithium aluminate ceramics, LiAlO2 and LiAl5O8, show promise in nuclear environments due to their excellent radiation tolerance. Molecular dynamics simulations investigate grain boundaries (GB) and their role in defect evolution. Results reveal that GBs act as efficient defect sinks, with Li and Al atoms exhibiting distinct behaviors during displacement cascades. Tritium migration in LiAlO2 is also studied, showing rapid diffusion and stable configurations with oxygen, corroborated by ab initio simulations from the literature. The calculated tritium diffusion coefficient of 1.33 × 10−¹⁴ m²/s aligns with the literature, validating the model. LiAl5O8 demonstrates superior defect healing compared to LiAlO2, attributed to enhanced atomic transfer between grains and GBs. These findings reveal key insights into defect dynamics, providing essential insights for their application in tritium-producing burnable absorber rods (TPBARs).https://doi.org/10.1038/s41529-025-00565-y |
| spellingShingle | Ankit Roy Weilin Jiang Giridhar Nandipati Andrew M. Casella David J. Senor Ayoub Soulami Ram Devanathan Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8 npj Materials Degradation |
| title | Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8 |
| title_full | Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8 |
| title_fullStr | Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8 |
| title_full_unstemmed | Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8 |
| title_short | Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8 |
| title_sort | molecular dynamics study of grain boundaries as defect sinks under irradiation in lialo2 and lial5o8 |
| url | https://doi.org/10.1038/s41529-025-00565-y |
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