Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulation
Similar to M _n+1 AX _n (MAX, M: transition metal, A: A group element, X: C or N, n = 1 ∼ 3) phase materials, MAB (M: transition metal, A: A group element, B: B) phases also exhibit excellent comprehensive mechanical and thermal properties that are applicable to future nuclear reactors. The originat...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/accac5 |
| _version_ | 1797746572002328576 |
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| author | Shiming Su Chonghong Zhang |
| author_facet | Shiming Su Chonghong Zhang |
| author_sort | Shiming Su |
| collection | DOAJ |
| description | Similar to M _n+1 AX _n (MAX, M: transition metal, A: A group element, X: C or N, n = 1 ∼ 3) phase materials, MAB (M: transition metal, A: A group element, B: B) phases also exhibit excellent comprehensive mechanical and thermal properties that are applicable to future nuclear reactors. The origination and growth conditions of He bubbles under irradiation in MAB phase MoAlB and Fe _2 AlB _2 have been calculated through first-principles theory in this work. In general, Fe _2 AlB _2 may present lower single/di-vacancy formation energies and a consequent higher He bubble number density. The final He bubble shape and comparative average size of MoAlB and Fe _2 AlB _2 have been predicted as well. In MoAlB there will form large platelet-like He bubbles and small spherical ones. In Fe _2 AlB _2 there will form spherical He bubbles with different sizes. These He bubbles can all further link via interlayer vacancies into string-like shape. Fe _2 AlB _2 also possesses higher He-induced embrittlement tendency than MoAlB. |
| first_indexed | 2024-03-12T15:38:44Z |
| format | Article |
| id | doaj.art-e46d54382c3a4f7192038d951b2ce2a0 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:38:44Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-e46d54382c3a4f7192038d951b2ce2a02023-08-09T16:05:57ZengIOP PublishingMaterials Research Express2053-15912023-01-0110404550310.1088/2053-1591/accac5Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulationShiming Su0https://orcid.org/0000-0002-8695-2656Chonghong Zhang1Institute of Modern Physics , Chinese Academy of Sciences, Lanzhou, People’s Republic of China; University of Chinese Academy of Sciences , Beijing, People’s Republic of ChinaInstitute of Modern Physics , Chinese Academy of Sciences, Lanzhou, People’s Republic of ChinaSimilar to M _n+1 AX _n (MAX, M: transition metal, A: A group element, X: C or N, n = 1 ∼ 3) phase materials, MAB (M: transition metal, A: A group element, B: B) phases also exhibit excellent comprehensive mechanical and thermal properties that are applicable to future nuclear reactors. The origination and growth conditions of He bubbles under irradiation in MAB phase MoAlB and Fe _2 AlB _2 have been calculated through first-principles theory in this work. In general, Fe _2 AlB _2 may present lower single/di-vacancy formation energies and a consequent higher He bubble number density. The final He bubble shape and comparative average size of MoAlB and Fe _2 AlB _2 have been predicted as well. In MoAlB there will form large platelet-like He bubbles and small spherical ones. In Fe _2 AlB _2 there will form spherical He bubbles with different sizes. These He bubbles can all further link via interlayer vacancies into string-like shape. Fe _2 AlB _2 also possesses higher He-induced embrittlement tendency than MoAlB.https://doi.org/10.1088/2053-1591/accac5MAB phaseMoAlBFe2AlB2He bubblefirst-principles simulation |
| spellingShingle | Shiming Su Chonghong Zhang Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulation Materials Research Express MAB phase MoAlB Fe2AlB2 He bubble first-principles simulation |
| title | Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulation |
| title_full | Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulation |
| title_fullStr | Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulation |
| title_full_unstemmed | Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulation |
| title_short | Helium-induced damage in MAB phase MoAlB and Fe2AlB2: first-principles simulation |
| title_sort | helium induced damage in mab phase moalb and fe2alb2 first principles simulation |
| topic | MAB phase MoAlB Fe2AlB2 He bubble first-principles simulation |
| url | https://doi.org/10.1088/2053-1591/accac5 |
| work_keys_str_mv | AT shimingsu heliuminduceddamageinmabphasemoalbandfe2alb2firstprinciplessimulation AT chonghongzhang heliuminduceddamageinmabphasemoalbandfe2alb2firstprinciplessimulation |