Klomp, Arne J. ; Porz, Lukas ; Albe, Karsten (2023)
The nature and motion of deformation-induced dislocations in SrTiO3: Insights from atomistic simulations.
In: Acta Materialia, 242
doi: 10.1016/j.actamat.2022.118404
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The nature of mechanically induced dislocations in SrTiO3 at low temperatures has been a disputed matter for a long time. Here we provide a systematic overview of the existing knowledge on dislocations in stoichiometric SrTiO3 complemented by computational models of several of the proposed dislocation types. Based on atomistic simulations we reveal their structure and mobility and put our focus on the splitting into partial dislocations, because this mechanism is held responsible for the good dislocation mobility in strontium titanate. Our results reveal that dislocations with a glide plane (110) (types A,B, and C) show easy glide behavior due to their glide dissociated configuration. The motion of dislocations on (001) glide planes (type E), however, is prohibited due to high Peierls barriers, as is the case for the (112) glide plane (type D). For dislocations with (partial) edge character the dissociation into partials is shown to be very sensitive to the charge state of the dislocation core. Since, in turn, dislocation mobility is strongly related to the dissociation of dislocations, the macroscopic ductility may in some cases have a direct relation to the charge at the dislocation core.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2023 |
| Autor(en): | Klomp, Arne J. ; Porz, Lukas ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | The nature and motion of deformation-induced dislocations in SrTiO3: Insights from atomistic simulations |
| Sprache: | Englisch |
| Publikationsjahr: | 23 Januar 2023 |
| Verlag: | Elsevier |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Materialia |
| Jahrgang/Volume einer Zeitschrift: | 242 |
| DOI: | 10.1016/j.actamat.2022.118404 |
| Kurzbeschreibung (Abstract): | The nature of mechanically induced dislocations in SrTiO3 at low temperatures has been a disputed matter for a long time. Here we provide a systematic overview of the existing knowledge on dislocations in stoichiometric SrTiO3 complemented by computational models of several of the proposed dislocation types. Based on atomistic simulations we reveal their structure and mobility and put our focus on the splitting into partial dislocations, because this mechanism is held responsible for the good dislocation mobility in strontium titanate. Our results reveal that dislocations with a glide plane (110) (types A,B, and C) show easy glide behavior due to their glide dissociated configuration. The motion of dislocations on (001) glide planes (type E), however, is prohibited due to high Peierls barriers, as is the case for the (112) glide plane (type D). For dislocations with (partial) edge character the dissociation into partials is shown to be very sensitive to the charge state of the dislocation core. Since, in turn, dislocation mobility is strongly related to the dissociation of dislocations, the macroscopic ductility may in some cases have a direct relation to the charge at the dislocation core. |
| Freie Schlagworte: | Dislocations, Plasticity, Strontium titanate, Perovskite, Molecular dynamics, Dislocation glide, SPP 1599 |
| Zusätzliche Informationen: | SPP 1599 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Nichtmetallisch-Anorganische Werkstoffe Zentrale Einrichtungen Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner |
| Hinterlegungsdatum: | 11 Jan 2023 09:06 |
| Letzte Änderung: | 11 Jan 2023 09:08 |
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