Defects and diffusion in pyrochlore structured oxides
We present the results of static lattice energy minimisation calculations investigating the defect structure of pyrochlore structured oxides of general formula A 2B 2O 7 (A=Gd,Y;B=Zr,Ti). Our calculations indicate that ionic motion will be effected predominantly by a vacancy hopping mechanism betwee...
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| Veröffentlicht in: | Solid state ionics 1998-10, Vol.112 (3), p.173-183 |
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| container_title | Solid state ionics |
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| creator | Wilde, P.J. Catlow, C.R.A. |
| description | We present the results of static lattice energy minimisation calculations investigating the defect structure of pyrochlore structured oxides of general formula A
2B
2O
7 (A=Gd,Y;B=Zr,Ti). Our calculations indicate that ionic motion will be effected predominantly by a vacancy hopping mechanism between 48f sites. We also show that cation disorder is necessary for the thermal generation of anion vacancies on these sites. We find low solution energies for certain aliovalent dopants confirming the possibility of generating substantial concentrations of extrinsic defects. Approximate calculations of the electronic band gaps, based on a small polaron model, give good agreement with measured values. |
| doi_str_mv | 10.1016/S0167-2738(98)00190-8 |
| format | Article |
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2B
2O
7 (A=Gd,Y;B=Zr,Ti). Our calculations indicate that ionic motion will be effected predominantly by a vacancy hopping mechanism between 48f sites. We also show that cation disorder is necessary for the thermal generation of anion vacancies on these sites. We find low solution energies for certain aliovalent dopants confirming the possibility of generating substantial concentrations of extrinsic defects. Approximate calculations of the electronic band gaps, based on a small polaron model, give good agreement with measured values.</description><identifier>ISSN: 0167-2738</identifier><identifier>EISSN: 1872-7689</identifier><identifier>DOI: 10.1016/S0167-2738(98)00190-8</identifier><identifier>CODEN: SSIOD3</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Condensed matter: structure, mechanical and thermal properties ; Defect energies ; Defects and impurities in crystals; microstructure ; Diffusion in solids ; Electronic conductivity ; Exact sciences and technology ; Gadolinium zirconate ; Ionic conductivity ; Physics ; Point defects (vacancies, interstitials, color centers, etc.) and defect clusters ; Pyrochlore ; Self-diffusion and ionic conduction in nonmetals ; Structure of solids and liquids; crystallography ; Transport properties of condensed matter (nonelectronic)</subject><ispartof>Solid state ionics, 1998-10, Vol.112 (3), p.173-183</ispartof><rights>1998 Elsevier Science B.V.</rights><rights>1999 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c485t-dcfa2fa23244572e6beb258c367aceff3ad2f4651235fe2924550b330be41f563</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/S0167-2738(98)00190-8$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=1585397$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Wilde, P.J.</creatorcontrib><creatorcontrib>Catlow, C.R.A.</creatorcontrib><title>Defects and diffusion in pyrochlore structured oxides</title><title>Solid state ionics</title><description>We present the results of static lattice energy minimisation calculations investigating the defect structure of pyrochlore structured oxides of general formula A
2B
2O
7 (A=Gd,Y;B=Zr,Ti). Our calculations indicate that ionic motion will be effected predominantly by a vacancy hopping mechanism between 48f sites. We also show that cation disorder is necessary for the thermal generation of anion vacancies on these sites. We find low solution energies for certain aliovalent dopants confirming the possibility of generating substantial concentrations of extrinsic defects. Approximate calculations of the electronic band gaps, based on a small polaron model, give good agreement with measured values.</description><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Defect energies</subject><subject>Defects and impurities in crystals; microstructure</subject><subject>Diffusion in solids</subject><subject>Electronic conductivity</subject><subject>Exact sciences and technology</subject><subject>Gadolinium zirconate</subject><subject>Ionic conductivity</subject><subject>Physics</subject><subject>Point defects (vacancies, interstitials, color centers, etc.) and defect clusters</subject><subject>Pyrochlore</subject><subject>Self-diffusion and ionic conduction in nonmetals</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Transport properties of condensed matter (nonelectronic)</subject><issn>0167-2738</issn><issn>1872-7689</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1998</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LxDAQhoMouK7-BKEHET1U89mkJ5H1ExY8qOeQJhOMdJs1acX993Z3RY_CMHN53hnmQeiY4AuCSXX5PDZZUsnUWa3OMSY1LtUOmhAlaSkrVe-iyS-yjw5yfscYV0xVEyRuwIPtc2E6V7jg_ZBD7IrQFctVivatjQmK3KfB9kMCV8Sv4CAfoj1v2gxHP3OKXu9uX2YP5fzp_nF2PS8tV6IvnfWGjsUo50JSqBpoqFCWVdJY8J4ZRz2vBKFMeKA15ULghjHcACdeVGyKTrd7lyl-DJB7vQjZQtuaDuKQNZVcMon5CIotaFPMOYHXyxQWJq00wXotSW8k6bUBXSu9kaTVmDv5OWCyNa1PprMh_4WFEqyWI3a1xWB89jNA0tkG6Cy4kEZ72sXwz6Fvyah7JA</recordid><startdate>19981001</startdate><enddate>19981001</enddate><creator>Wilde, P.J.</creator><creator>Catlow, C.R.A.</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>19981001</creationdate><title>Defects and diffusion in pyrochlore structured oxides</title><author>Wilde, P.J. ; Catlow, C.R.A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c485t-dcfa2fa23244572e6beb258c367aceff3ad2f4651235fe2924550b330be41f563</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1998</creationdate><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Defect energies</topic><topic>Defects and impurities in crystals; microstructure</topic><topic>Diffusion in solids</topic><topic>Electronic conductivity</topic><topic>Exact sciences and technology</topic><topic>Gadolinium zirconate</topic><topic>Ionic conductivity</topic><topic>Physics</topic><topic>Point defects (vacancies, interstitials, color centers, etc.) and defect clusters</topic><topic>Pyrochlore</topic><topic>Self-diffusion and ionic conduction in nonmetals</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Transport properties of condensed matter (nonelectronic)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wilde, P.J.</creatorcontrib><creatorcontrib>Catlow, C.R.A.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Solid state ionics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wilde, P.J.</au><au>Catlow, C.R.A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Defects and diffusion in pyrochlore structured oxides</atitle><jtitle>Solid state ionics</jtitle><date>1998-10-01</date><risdate>1998</risdate><volume>112</volume><issue>3</issue><spage>173</spage><epage>183</epage><pages>173-183</pages><issn>0167-2738</issn><eissn>1872-7689</eissn><coden>SSIOD3</coden><abstract>We present the results of static lattice energy minimisation calculations investigating the defect structure of pyrochlore structured oxides of general formula A
2B
2O
7 (A=Gd,Y;B=Zr,Ti). Our calculations indicate that ionic motion will be effected predominantly by a vacancy hopping mechanism between 48f sites. We also show that cation disorder is necessary for the thermal generation of anion vacancies on these sites. We find low solution energies for certain aliovalent dopants confirming the possibility of generating substantial concentrations of extrinsic defects. Approximate calculations of the electronic band gaps, based on a small polaron model, give good agreement with measured values.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/S0167-2738(98)00190-8</doi><tpages>11</tpages></addata></record> |
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| ispartof | Solid state ionics, 1998-10, Vol.112 (3), p.173-183 |
| issn | 0167-2738 1872-7689 |
| language | eng |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Condensed matter: structure, mechanical and thermal properties Defect energies Defects and impurities in crystals microstructure Diffusion in solids Electronic conductivity Exact sciences and technology Gadolinium zirconate Ionic conductivity Physics Point defects (vacancies, interstitials, color centers, etc.) and defect clusters Pyrochlore Self-diffusion and ionic conduction in nonmetals Structure of solids and liquids crystallography Transport properties of condensed matter (nonelectronic) |
| title | Defects and diffusion in pyrochlore structured oxides |
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