Impact of grain boundary structures on trapping iron
| Autor: | Patrick R. Briddon, J. P. Goss, Meaad Al-Hadidi, N. E. B. Cowern, Oras A. Al-Ani, Mark Rayson |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010302 applied physics
Spin states Condensed matter physics Precipitation (chemistry) Chemistry 02 engineering and technology Trapping 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Inorganic Chemistry Chemical bond 0103 physical sciences Materials Chemistry Grain boundary 0210 nano-technology |
| Zdroj: | Journal of Crystal Growth. 468:448-451 |
| ISSN: | 0022-0248 |
| Popis: | Density-functional theory has been used to study the segregation of iron at Σ 3-(110) and Σ 5-(001) twist grain boundaries. We find both grain boundaries bind interstitial iron by less than 0.4 eV, and modify the equilibrium spin state. Although interstitial Fe binds relatively weakly at fully bonded grain boundaries, it is more strongly trapped by vacancies at the grain boundary, and perhaps more critically, by Fe already trapped there. We conclude that precipitation of Fe at grain boundaries is energetically favourable, even in the absence of direct chemical bonding afforded by the substitution of Si by iron. |
| Databáze: | OpenAIRE |
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