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- Publisher Website: 10.1016/j.mtcomm.2022.104485
- Scopus: eid_2-s2.0-85138821031
- WOS: WOS:000878011000002
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Article: Point defect properties of the VCrMnFe0.33 multi-principal alloy from first-principles calculations
Title | Point defect properties of the VCrMnFe0.33 multi-principal alloy from first-principles calculations |
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Authors | |
Keywords | Defect properties First-principles calculations Local chemical environment Multi-principal alloys |
Issue Date | 19-Sep-2022 |
Publisher | Elsevier |
Citation | Materials Today Communications, 2022, v. 33 How to Cite? |
Abstract | We performed first-principles calculations to explore the point defect formation and migration properties and the corresponding chemical environment effects for a bcc VCrMnFe0.33 multi-principal alloy. The results indicate that the vacancy formation energies vary with local environment, and vacancies favor Mn-rich surroundings. The exchange between vacancies and V atoms presents lower energy barriers due to the large atomic size of V. Moreover, interstitial calculations found that [110] direction dumbbells take up more than 93 %, suggesting a slow defect diffusion. The large V interstitials can substitute neighboring atoms and leave the squeezed atom forming dumbbells with its surroundings. Our investigation indicates that this low-activation multi-principal alloy may exhibit promising irradiation resistance due to its special defect properties. |
Persistent Identifier | http://hdl.handle.net/10722/335538 |
ISSN | 2023 Impact Factor: 3.7 2023 SCImago Journal Rankings: 0.671 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Lyu, S | - |
dc.contributor.author | Chen, Y | - |
dc.date.accessioned | 2023-11-27T04:02:15Z | - |
dc.date.available | 2023-11-27T04:02:15Z | - |
dc.date.issued | 2022-09-19 | - |
dc.identifier.citation | Materials Today Communications, 2022, v. 33 | - |
dc.identifier.issn | 2352-4928 | - |
dc.identifier.uri | http://hdl.handle.net/10722/335538 | - |
dc.description.abstract | We performed first-principles calculations to explore the point defect formation and migration properties and the corresponding chemical environment effects for a bcc VCrMnFe0.33 multi-principal alloy. The results indicate that the vacancy formation energies vary with local environment, and vacancies favor Mn-rich surroundings. The exchange between vacancies and V atoms presents lower energy barriers due to the large atomic size of V. Moreover, interstitial calculations found that [110] direction dumbbells take up more than 93 %, suggesting a slow defect diffusion. The large V interstitials can substitute neighboring atoms and leave the squeezed atom forming dumbbells with its surroundings. Our investigation indicates that this low-activation multi-principal alloy may exhibit promising irradiation resistance due to its special defect properties. | - |
dc.language | eng | - |
dc.publisher | Elsevier | - |
dc.relation.ispartof | Materials Today Communications | - |
dc.rights | This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. | - |
dc.subject | Defect properties | - |
dc.subject | First-principles calculations | - |
dc.subject | Local chemical environment | - |
dc.subject | Multi-principal alloys | - |
dc.title | Point defect properties of the VCrMnFe0.33 multi-principal alloy from first-principles calculations | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.mtcomm.2022.104485 | - |
dc.identifier.scopus | eid_2-s2.0-85138821031 | - |
dc.identifier.volume | 33 | - |
dc.identifier.eissn | 2352-4928 | - |
dc.identifier.isi | WOS:000878011000002 | - |
dc.publisher.place | AMSTERDAM | - |
dc.identifier.issnl | 2352-4928 | - |