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.firstpage204en_US
dc.citation.journalTitleJournal of the Mechanics and Physics of Solidsen_US
dc.citation.lastpage222en_US
dc.citation.volumeNumber96en_US
dc.contributor.authorZhang, Ningen_US
dc.contributor.authorShahsavari, Rouzbehen_US
dc.date.accessioned2016-09-30T20:52:21Zen_US
dc.date.available2016-09-30T20:52:21Zen_US
dc.date.issued2016en_US
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.en_US
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.en_US
dc.identifier.doihttp://dx.doi.org/10.1016/j.jmps.2016.07.021en_US
dc.identifier.urihttps://hdl.handle.net/1911/91622en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Elsevier.en_US
dc.subject.keywordCalcium-silicate-hydrate (C-S-H)en_US
dc.subject.keywordNanovoids; Portlandite particlesen_US
dc.subject.keywordDuctile fracture mechanismen_US
dc.subject.keywordGlobal sensitivity analysisen_US
dc.titleBalancing strength and toughness of calcium-silicate-hydrate via random nanovoids and particle inclusions: Atomistic modeling and statistical analysisen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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