Balancing strength and toughness of calcium-silicate-hydrate via random nanovoids and particle inclusions: Atomistic modeling and statistical analysis

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dc.citation.firstpage204
dc.citation.journalTitleJournal of the Mechanics and Physics of Solids
dc.citation.lastpage222
dc.citation.volumeNumber96
dc.contributor.authorZhang, Ning
dc.contributor.authorShahsavari, Rouzbeh
dc.date.accessioned2016-09-30T20:52:21Z
dc.date.available2016-09-30T20:52:21Z
dc.date.issued2016
dc.description.abstractAs the most widely used manufactured material on Earth, concrete poses serious societal and environmental concerns which call for innovative strategies to develop greener concrete with improved strength and toughness, properties that are exclusive in man-made materials. Herein, we focus on calcium silicate hydrate (C-S-H), the major binding phase of all Portland cement concretes, and study how engineering its nanovoids and portlandite particle inclusions can impart a balance of strength, toughness and stiffness. By performing an extensive +600 molecular dynamics simulations coupled with statistical analysis tools, our results provide new evidence of ductile fracture mechanisms in C-S-H – reminiscent of crystalline alloys and ductile metals – decoding the interplay between the crack growth, nanovoid/particle inclusions, and stoichiometry, which dictates the crystalline versus amorphous nature of the underlying matrix. We found that introduction of voids and portlandite particles can significantly increase toughness and ductility, specially in C-S-H with more amorphous matrices, mainly owing to competing mechanisms of crack deflection, voids coalescence, internal necking, accommodation, and geometry alteration of individual voids/particles, which together regulate toughness versus strength. Furthermore, utilizing a comprehensive global sensitivity analysis on random configuration-property relations, we show that the mean diameter of voids/particles is the most critical statistical parameter influencing the mechanical properties of C-S-H, irrespective of stoichiometry or crystalline or amorphous nature of the matrix. This study provides new fundamental insights, design guidelines, and de novo strategies to turn the brittle C-S-H into a ductile material, impacting modern engineering of strong and tough concrete infrastructures and potentially other complex brittle materials.
dc.identifier.citationZhang, Ning and Shahsavari, Rouzbeh. "Balancing strength and toughness of calcium-silicate-hydrate via random nanovoids and particle inclusions: Atomistic modeling and statistical analysis." <i>Journal of the Mechanics and Physics of Solids,</i> 96, (2016) Elsevier: 204-222. http://dx.doi.org/10.1016/j.jmps.2016.07.021.
dc.identifier.doihttp://dx.doi.org/10.1016/j.jmps.2016.07.021
dc.identifier.urihttps://hdl.handle.net/1911/91622
dc.language.isoeng
dc.publisherElsevier
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Elsevier.
dc.subject.keywordCalcium-silicate-hydrate (C-S-H)
dc.subject.keywordNanovoids; Portlandite particles
dc.subject.keywordDuctile fracture mechanism
dc.subject.keywordGlobal sensitivity analysis
dc.titleBalancing strength and toughness of calcium-silicate-hydrate via random nanovoids and particle inclusions: Atomistic modeling and statistical analysis
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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