Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2017)
Cohesive strength of zirconia/molybdenum interfaces and grain boundaries in molybdenum: A comparative study.
In: Acta Materialia
doi: 10.1016/j.actamat.2017.05.070
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We present calculations within density functional theory on the thermodynamic stability and mechanical properties of t-ZrO_2(001)/Mo(001) interfaces. The interfacial strength is evaluated by applying energy-based (work of separation) and stress-based (theoretical strength) criteria for different cleavage planes. The lowest energy for crack propagation is obtained for a cut creating a stoichiometric ZrO_2(001) surface. Our results reveal that molybdenum grain boundaries contaminated with oxygen are less stable against brittle fracture than pure Mo GBs. Addition of Zr to Mo-based alloys, however, can strengthen Mo grain boundaries that contain oxygen by forming an ultrathin zirconia film between Mo grains. The stress required to cleave an ultrathin zirconia film is equal to that required for a pure Mo GB.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2017 |
| Autor(en): | Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Cohesive strength of zirconia/molybdenum interfaces and grain boundaries in molybdenum: A comparative study |
| Sprache: | Englisch |
| Publikationsjahr: | 3 Juni 2017 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Materialia |
| DOI: | 10.1016/j.actamat.2017.05.070 |
| Kurzbeschreibung (Abstract): | We present calculations within density functional theory on the thermodynamic stability and mechanical properties of t-ZrO_2(001)/Mo(001) interfaces. The interfacial strength is evaluated by applying energy-based (work of separation) and stress-based (theoretical strength) criteria for different cleavage planes. The lowest energy for crack propagation is obtained for a cut creating a stoichiometric ZrO_2(001) surface. Our results reveal that molybdenum grain boundaries contaminated with oxygen are less stable against brittle fracture than pure Mo GBs. Addition of Zr to Mo-based alloys, however, can strengthen Mo grain boundaries that contain oxygen by forming an ultrathin zirconia film between Mo grains. The stress required to cleave an ultrathin zirconia film is equal to that required for a pure Mo GB. |
| Freie Schlagworte: | Density functional theory (DFT); Thermodynamic stability; Adhesion; Brittle fracture |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) 11 Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen |
| Hinterlegungsdatum: | 09 Jun 2017 09:48 |
| Letzte Änderung: | 09 Jun 2017 09:48 |
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