Print Email Facebook Twitter Revisiting the Al/Al?O? interface: Coherent interfaces and misfit accommodation Title Revisiting the Al/Al?O? interface: Coherent interfaces and misfit accommodation Author Pilania, G. Thijsse, B.J. Hoagland, R.G. Lazic, I. Valone, S.M. Liu, X.Y. Faculty Mechanical, Maritime and Materials Engineering Department Materials Science and Engineering Date 2014-03-27 Abstract We study the coherent and semi-coherent Al/?-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/?-Al2O3 composite heterostructures. Subject compositesstructural propertiessurfacesinterfacesthin filmatomistic models To reference this document use: http://resolver.tudelft.nl/uuid:69176fc2-bc15-4e62-8490-1b2b85dd1413 DOI https://doi.org/10.1038/srep04485 Publisher Nature Publishing Group ISSN 2045-2322 Source Scientific Reports, 4, 2014 Part of collection Institutional Repository Document type journal article Rights Creative Commons BY NC SAThis work is licensed under a Creative Commons Attribution-NonCommercial-ShareALike 3.0 Unported License. Files PDF Thijsse_2014.pdf 3.4 MB Close viewer /islandora/object/uuid:69176fc2-bc15-4e62-8490-1b2b85dd1413/datastream/OBJ/view