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Multiscale modelling of materials chemomechanics : brittle fracture of oxides and semiconductors

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Kermode, James R., Peralta, Giovanni, Li, Zhenwei and De Vita, Alessandro (2014) Multiscale modelling of materials chemomechanics : brittle fracture of oxides and semiconductors. Procedia Materials Science, Volume 3 . pp. 1681-1686. doi:10.1016/j.mspro.2014.06.271

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Official URL: http://dx.doi.org/10.1016/j.mspro.2014.06.271

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Abstract

Fracture is one of the most challenging ‘multi-scale’ problems to model: since crack propagation is driven by the concentration of a long-range stress field at an atomically sharp crack tip, an accurate description of the chemical processes occurring in the small crack tip region is therefore essential, as is the inclusion of a much larger region in the model systems. Both these requirements can be met by combining a quantum mechanical description of the crack tip with a classical atomistic model that captures the long-range elastic behaviour of the surrounding crystal matrix. Examples of the application of these techniques to fracture problems include: low-speed dynamical fracture instabilities in silicon; interactions between moving cracks and material defects such as dislocations or impurities; the crossover from thermally activated to catastrophic fracture; very slow crack propagation via kink formation and migration; and chemically activated fracture, where cracks advance under the concerted action of stress and corrosion by chemical species such as oxygen or water.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Engineering
Library of Congress Subject Headings (LCSH): Multiscale modeling, Fracture machanics, Oxides -- Fracture, Silicone -- Fracture
Journal or Publication Title: Procedia Materials Science
Publisher: Elsevier B.V.
ISSN: 2211-8128
Official Date: 26 June 2014
Dates:
DateEvent
26 June 2014Available
Volume: Volume 3
Number of Pages: 8
Page Range: pp. 1681-1686
DOI: 10.1016/j.mspro.2014.06.271
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
Funder: Imperial College, London, Seventh Framework Programme (European Commission) (FP7), Engineering and Physical Sciences Research Council (EPSRC)
Grant number: EP/L014742/1 (EPSRC)
Conference Paper Type: Paper
Title of Event: 20th European Conference on Fracture (ECF20)
Type of Event: Conference
Location of Event: Trondheim, Norway
Date(s) of Event: 30 Jun-4 Jul 2014
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