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- Title
Revisiting the Al/Al<sub>2</sub>O<sub>3</sub> Interface: Coherent Interfaces and Misfit Accommodation.
- Authors
Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.; Lazić, Ivan; Valone, Steven M.; Xiang-Yang Liu
- Abstract
We study the coherent and semi-coherent Al/α-Al2O3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions at the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. Our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al2O3 composite heterostructures.
- Subjects
NONSTOICHIOMETRIC compounds; INTERFACES (Physical sciences); COMPOSITE materials; ALUMINUM; THIN films; FAULT zones; MOLECULAR dynamics
- Publication
Scientific Reports, 2014, p1
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/srep04485