A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components
Abstract This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhanc...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-01-01
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| Series: | npj Materials Degradation |
| Online Access: | https://doi.org/10.1038/s41529-024-00536-9 |
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| _version_ | 1841559187319947264 |
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| author | Ankit Roy Giridhar Nandipati Andrew M. Casella David J. Senor Ram Devanathan Ayoub Soulami |
| author_facet | Ankit Roy Giridhar Nandipati Andrew M. Casella David J. Senor Ram Devanathan Ayoub Soulami |
| author_sort | Ankit Roy |
| collection | DOAJ |
| description | Abstract This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhance prediction accuracy over traditional models like EAM. We highlight temperature, PKA energy, and composition effects on damage evolution in TPBAR components, recommending suitable potentials and discussing advancements for materials in extreme radiation environments. |
| format | Article |
| id | doaj-art-03e37a17d86049d3ae7d7d4f6bcfc7bd |
| institution | Kabale University |
| issn | 2397-2106 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Materials Degradation |
| spelling | doaj-art-03e37a17d86049d3ae7d7d4f6bcfc7bd2025-01-05T12:42:13ZengNature Portfolionpj Materials Degradation2397-21062025-01-019111810.1038/s41529-024-00536-9A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR componentsAnkit Roy0Giridhar Nandipati1Andrew M. Casella2David J. Senor3Ram Devanathan4Ayoub Soulami5Pacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryPacific Northwest National LaboratoryAbstract This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhance prediction accuracy over traditional models like EAM. We highlight temperature, PKA energy, and composition effects on damage evolution in TPBAR components, recommending suitable potentials and discussing advancements for materials in extreme radiation environments.https://doi.org/10.1038/s41529-024-00536-9 |
| spellingShingle | Ankit Roy Giridhar Nandipati Andrew M. Casella David J. Senor Ram Devanathan Ayoub Soulami A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components npj Materials Degradation |
| title | A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components |
| title_full | A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components |
| title_fullStr | A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components |
| title_full_unstemmed | A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components |
| title_short | A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components |
| title_sort | review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for tpbar components |
| url | https://doi.org/10.1038/s41529-024-00536-9 |
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