Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates.
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| Title: | Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates. |
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| Authors: | Dharmawardhana, Chamila1, Bakare, Morayo2, Misra, Anil3, Ching, Wai‐Yim1, Bullard, J. |
| Source: | Journal of the American Ceramic Society. Jun2016, Vol. 99 Issue 6, p2120-2130. 11p. |
| Subjects: | Interatomic angles, Calcium silicate hydrate, Phase transitions, Construction industry, Electronic structure, Hydrogen bonding |
| Abstract: | Calcium silicate hydrate (C-S-H) is the most important phase of hydrated cement gel which is the key material in construction industry. It is well accepted that hardened cement paste consists of either poorly crystalline or completely disordered phases. Although a myriad of speculative atomistic models of disordered C-S-H have been proposed, the fundamental basis of structure-property relationships remain elusive. This study focuses upon the correlations between mechanical properties and electronic structure based on well-defined quantum mechanical parameters. We use 20 CSH minerals with known structure to gain fundamental understanding of structure-property relationship. The results indicate Si-O bond order density, which represents the cumulative bond strength of SiO bonds, has no direct correlation with bulk mechanical properties which is counterintuitive and against conventional wisdom. The variations are determined more precisely by the overall atomic and electronic structure dictated by bond order density of the Ca-O and hydrogen bonds ( HB). Most importantly, there is a multifaceted balance between different types of interatomic bonds including the HBs in controlling mechanical properties. HBs categorized in relation to next nearest neighbor ( NNN) enable us to identify specific types of HBs that are prevalent in CSH. In certain crystals such as suolunite, the HB network is organized in such a unique way that enhances its mechanical properties. The approach and findings presented in this paper points to a broad roadmap for the developing next-generation cements. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of the American Ceramic Society is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Items | – Name: Title Label: Title Group: Ti Data: Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Dharmawardhana%2C+Chamila%22">Dharmawardhana, Chamila</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Bakare%2C+Morayo%22">Bakare, Morayo</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Misra%2C+Anil%22">Misra, Anil</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Ching%2C+Wai‐Yim%22">Ching, Wai‐Yim</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Bullard%2C+J%2E%22">Bullard, J.</searchLink> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+the+American+Ceramic+Society%22">Journal of the American Ceramic Society</searchLink>. Jun2016, Vol. 99 Issue 6, p2120-2130. 11p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Interatomic+angles%22">Interatomic angles</searchLink><br /><searchLink fieldCode="DE" term="%22Calcium+silicate+hydrate%22">Calcium silicate hydrate</searchLink><br /><searchLink fieldCode="DE" term="%22Phase+transitions%22">Phase transitions</searchLink><br /><searchLink fieldCode="DE" term="%22Construction+industry%22">Construction industry</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Calcium silicate hydrate (C-S-H) is the most important phase of hydrated cement gel which is the key material in construction industry. It is well accepted that hardened cement paste consists of either poorly crystalline or completely disordered phases. Although a myriad of speculative atomistic models of disordered C-S-H have been proposed, the fundamental basis of structure-property relationships remain elusive. This study focuses upon the correlations between mechanical properties and electronic structure based on well-defined quantum mechanical parameters. We use 20 CSH minerals with known structure to gain fundamental understanding of structure-property relationship. The results indicate Si-O bond order density, which represents the cumulative bond strength of SiO bonds, has no direct correlation with bulk mechanical properties which is counterintuitive and against conventional wisdom. The variations are determined more precisely by the overall atomic and electronic structure dictated by bond order density of the Ca-O and hydrogen bonds ( HB). Most importantly, there is a multifaceted balance between different types of interatomic bonds including the HBs in controlling mechanical properties. HBs categorized in relation to next nearest neighbor ( NNN) enable us to identify specific types of HBs that are prevalent in CSH. In certain crystals such as suolunite, the HB network is organized in such a unique way that enhances its mechanical properties. The approach and findings presented in this paper points to a broad roadmap for the developing next-generation cements. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of the American Ceramic Society is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1111/jace.14214 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 11 StartPage: 2120 Subjects: – SubjectFull: Interatomic angles Type: general – SubjectFull: Calcium silicate hydrate Type: general – SubjectFull: Phase transitions Type: general – SubjectFull: Construction industry Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Hydrogen bonding Type: general Titles: – TitleFull: Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Dharmawardhana, Chamila – PersonEntity: Name: NameFull: Bakare, Morayo – PersonEntity: Name: NameFull: Misra, Anil – PersonEntity: Name: NameFull: Ching, Wai‐Yim – PersonEntity: Name: NameFull: Bullard, J. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2016 Type: published Y: 2016 Identifiers: – Type: issn-print Value: 00027820 Numbering: – Type: volume Value: 99 – Type: issue Value: 6 Titles: – TitleFull: Journal of the American Ceramic Society Type: main |
| ResultId | 1 |
