Topological hardening through oxygen triclusters in calcium aluminosilicate glasses
Molecular dynamics simulations and topological constraint theory are used to study the impact of oxygen triclusters in the calcium aluminosilicate glass system at ratios of 0.6, 1, 1.5, 2, and 4 [Al2O3]/[CaO]. Negligible percentages (less than ~3%) of five‐coordinated Al structures are found at all...
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| Veröffentlicht in: | Journal of the American Ceramic Society 2021-12, Vol.104 (12), p.6183-6193 |
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| container_title | Journal of the American Ceramic Society |
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| creator | Welch, Rebecca S. Lee, Kuo‐Hao Wilkinson, Collin J. Ono, Madoka Bragatto, Caio B. Mauro, John C. |
| description | Molecular dynamics simulations and topological constraint theory are used to study the impact of oxygen triclusters in the calcium aluminosilicate glass system at ratios of 0.6, 1, 1.5, 2, and 4 [Al2O3]/[CaO]. Negligible percentages (less than ~3%) of five‐coordinated Al structures are found at all ratios. Up to ~27% three‐coordinated oxygens, also known as triclusters, are found at the highest ratio of [Al2O3]/[CaO]. A topological constraint model, which considers additional constraints provided by triclusters, is created to predict the glass transition temperature, hardness, and Young's modulus. The models are used to elucidate the role of triclusters in glass properties. Analysis of topological constraints shows that triclusters can potentially increase the glass hardness within the calcium aluminosilicate system. The results are also compared to oxynitride glasses. Triclusters show the same ability as nitrogen to increase the glass hardness but are less effective at increasing the Young's modulus. |
| doi_str_mv | 10.1111/jace.18032 |
| format | Article |
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Negligible percentages (less than ~3%) of five‐coordinated Al structures are found at all ratios. Up to ~27% three‐coordinated oxygens, also known as triclusters, are found at the highest ratio of [Al2O3]/[CaO]. A topological constraint model, which considers additional constraints provided by triclusters, is created to predict the glass transition temperature, hardness, and Young's modulus. The models are used to elucidate the role of triclusters in glass properties. Analysis of topological constraints shows that triclusters can potentially increase the glass hardness within the calcium aluminosilicate system. The results are also compared to oxynitride glasses. Triclusters show the same ability as nitrogen to increase the glass hardness but are less effective at increasing the Young's modulus.</description><identifier>ISSN: 0002-7820</identifier><identifier>EISSN: 1551-2916</identifier><identifier>DOI: 10.1111/jace.18032</identifier><language>eng</language><publisher>Columbus: Wiley Subscription Services, Inc</publisher><subject>Aluminosilicates ; Aluminum oxide ; Aluminum silicates ; calcium aluminosilicate glass ; Calcium oxide ; Constraint modelling ; Glass transition temperature ; Hardness ; Modulus of elasticity ; Molecular dynamics ; oxygen triclusters ; topological constraint theory ; Topology</subject><ispartof>Journal of the American Ceramic Society, 2021-12, Vol.104 (12), p.6183-6193</ispartof><rights>2021 The American Ceramic Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3672-191c8221b631acc2479830a8900eac41225998416f004abd9da07570251853a53</citedby><cites>FETCH-LOGICAL-c3672-191c8221b631acc2479830a8900eac41225998416f004abd9da07570251853a53</cites><orcidid>0000-0002-4319-3530 ; 0000-0002-1216-2731 ; 0000-0003-4805-1838</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1111%2Fjace.18032$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1111%2Fjace.18032$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids></links><search><creatorcontrib>Welch, Rebecca S.</creatorcontrib><creatorcontrib>Lee, Kuo‐Hao</creatorcontrib><creatorcontrib>Wilkinson, Collin J.</creatorcontrib><creatorcontrib>Ono, Madoka</creatorcontrib><creatorcontrib>Bragatto, Caio B.</creatorcontrib><creatorcontrib>Mauro, John C.</creatorcontrib><title>Topological hardening through oxygen triclusters in calcium aluminosilicate glasses</title><title>Journal of the American Ceramic Society</title><description>Molecular dynamics simulations and topological constraint theory are used to study the impact of oxygen triclusters in the calcium aluminosilicate glass system at ratios of 0.6, 1, 1.5, 2, and 4 [Al2O3]/[CaO]. Negligible percentages (less than ~3%) of five‐coordinated Al structures are found at all ratios. Up to ~27% three‐coordinated oxygens, also known as triclusters, are found at the highest ratio of [Al2O3]/[CaO]. A topological constraint model, which considers additional constraints provided by triclusters, is created to predict the glass transition temperature, hardness, and Young's modulus. The models are used to elucidate the role of triclusters in glass properties. Analysis of topological constraints shows that triclusters can potentially increase the glass hardness within the calcium aluminosilicate system. The results are also compared to oxynitride glasses. Triclusters show the same ability as nitrogen to increase the glass hardness but are less effective at increasing the Young's modulus.</description><subject>Aluminosilicates</subject><subject>Aluminum oxide</subject><subject>Aluminum silicates</subject><subject>calcium aluminosilicate glass</subject><subject>Calcium oxide</subject><subject>Constraint modelling</subject><subject>Glass transition temperature</subject><subject>Hardness</subject><subject>Modulus of elasticity</subject><subject>Molecular dynamics</subject><subject>oxygen triclusters</subject><subject>topological constraint theory</subject><subject>Topology</subject><issn>0002-7820</issn><issn>1551-2916</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LAzEQhoMoWKsXf0HAm7A1k2w2m2Mp9YuCB-s5pGm6TUk3NdlF--9NXc_OZRh43pnhQegWyARyPey0sROoCaNnaAScQ0ElVOdoRAihhagpuURXKe3yCLIuR-h9GQ7Bh8YZ7fFWx7VtXdvgbhtD32xx-D42tsVddMb3qbMxYdfizBrX77H2_d61ITmf453Fjdcp2XSNLjbaJ3vz18fo43G-nD0Xi7enl9l0URhWCVqABFNTCquKgTaGlkLWjOhaEmK1KYFSLvOPUG0IKfVqLdeaCC4I5VBzpjkbo7th7yGGz96mTu1CH9t8UlEuJGdCcJap-4EyMaQU7UYdotvreFRA1EmaOklTv9IyDAP85bw9_kOq1-lsPmR-APT6blc</recordid><startdate>202112</startdate><enddate>202112</enddate><creator>Welch, Rebecca S.</creator><creator>Lee, Kuo‐Hao</creator><creator>Wilkinson, Collin J.</creator><creator>Ono, Madoka</creator><creator>Bragatto, Caio B.</creator><creator>Mauro, John C.</creator><general>Wiley Subscription Services, Inc</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><orcidid>https://orcid.org/0000-0002-4319-3530</orcidid><orcidid>https://orcid.org/0000-0002-1216-2731</orcidid><orcidid>https://orcid.org/0000-0003-4805-1838</orcidid></search><sort><creationdate>202112</creationdate><title>Topological hardening through oxygen triclusters in calcium aluminosilicate glasses</title><author>Welch, Rebecca S. ; Lee, Kuo‐Hao ; Wilkinson, Collin J. ; Ono, Madoka ; Bragatto, Caio B. ; Mauro, John C.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3672-191c8221b631acc2479830a8900eac41225998416f004abd9da07570251853a53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Aluminosilicates</topic><topic>Aluminum oxide</topic><topic>Aluminum silicates</topic><topic>calcium aluminosilicate glass</topic><topic>Calcium oxide</topic><topic>Constraint modelling</topic><topic>Glass transition temperature</topic><topic>Hardness</topic><topic>Modulus of elasticity</topic><topic>Molecular dynamics</topic><topic>oxygen triclusters</topic><topic>topological constraint theory</topic><topic>Topology</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Welch, Rebecca S.</creatorcontrib><creatorcontrib>Lee, Kuo‐Hao</creatorcontrib><creatorcontrib>Wilkinson, Collin J.</creatorcontrib><creatorcontrib>Ono, Madoka</creatorcontrib><creatorcontrib>Bragatto, Caio B.</creatorcontrib><creatorcontrib>Mauro, John C.</creatorcontrib><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of the American Ceramic Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Welch, Rebecca S.</au><au>Lee, Kuo‐Hao</au><au>Wilkinson, Collin J.</au><au>Ono, Madoka</au><au>Bragatto, Caio B.</au><au>Mauro, John C.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Topological hardening through oxygen triclusters in calcium aluminosilicate glasses</atitle><jtitle>Journal of the American Ceramic Society</jtitle><date>2021-12</date><risdate>2021</risdate><volume>104</volume><issue>12</issue><spage>6183</spage><epage>6193</epage><pages>6183-6193</pages><issn>0002-7820</issn><eissn>1551-2916</eissn><abstract>Molecular dynamics simulations and topological constraint theory are used to study the impact of oxygen triclusters in the calcium aluminosilicate glass system at ratios of 0.6, 1, 1.5, 2, and 4 [Al2O3]/[CaO]. Negligible percentages (less than ~3%) of five‐coordinated Al structures are found at all ratios. Up to ~27% three‐coordinated oxygens, also known as triclusters, are found at the highest ratio of [Al2O3]/[CaO]. A topological constraint model, which considers additional constraints provided by triclusters, is created to predict the glass transition temperature, hardness, and Young's modulus. The models are used to elucidate the role of triclusters in glass properties. Analysis of topological constraints shows that triclusters can potentially increase the glass hardness within the calcium aluminosilicate system. The results are also compared to oxynitride glasses. 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| subjects | Aluminosilicates Aluminum oxide Aluminum silicates calcium aluminosilicate glass Calcium oxide Constraint modelling Glass transition temperature Hardness Modulus of elasticity Molecular dynamics oxygen triclusters topological constraint theory Topology |
| title | Topological hardening through oxygen triclusters in calcium aluminosilicate glasses |
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