First-principles predictions of structural and magnetic phase stability in irradiated α-Fe
| Autor: | Ebrahim Mansouri, Pär Olsson |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | Materials Research Letters, Vol 12, Iss 7, Pp 477-483 (2024) |
| Druh dokumentu: | article |
| ISSN: | 21663831 2166-3831 |
| DOI: | 10.1080/21663831.2024.2347305 |
| Popis: | We here use density functional theory and the creation-relaxation algorithm to investigate the appearance of polymorphism in α-Fe, driven by irradiation-induced microstructural changes. Local constriction leads to magnetic instability and provides excess energy required for structural phase transformation. Under extreme conditions, α-Fe undergoes local transformations into icosahedral C15 Laves phase with highly close-packed stacking and internal short-range ferromagnetic ordering, antiparallel to the bulk magnetisation. Analysing local magnetic moments and atomic volumes, in conjunction with the magneto-volume relations of different Fe structures, suggests two other alternatives for local phase transformation under irradiation conditions: the double-layer antiferromagnetic γ-Fe and non-magnetic ϵ-Fe. |
| Databáze: | Directory of Open Access Journals |
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