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Dynamics in Bi()-containing apatite-type oxide ion conductors: a combined computational and experimental study
Introduction of Bi( iii ) into apatite-type germanate oxide ion conductors can improve the conductivity by up to two orders of magnitude. To account for these experimental findings, we have carried out the first ab initio molecular dynamics simulations study of the conduction mechanisms in lone pair...
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| Published in: | Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2018, Vol.6 (12), p.5129-5135 |
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| Main Authors: | , , , , |
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| Language: | English |
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| container_end_page | 5135 |
| container_issue | 12 |
| container_start_page | 5129 |
| container_title | Journal of materials chemistry. A, Materials for energy and sustainability |
| container_volume | 6 |
| creator | Peet, J. R Chambers, M. S Piovano, A Johnson, M. R Evans, I. Radosavljevic |
| description | Introduction of Bi(
iii
) into apatite-type germanate oxide ion conductors can improve the conductivity by up to two orders of magnitude. To account for these experimental findings, we have carried out the first
ab initio
molecular dynamics simulations study of the conduction mechanisms in lone pair-containing apatite-type oxide ion conductors. These calculations were performed on the series La
10−
x
Bi
x
Ge
6
O
27
(
x
= 0, 2, 4) and were supported by neutron scattering experiments. We observe four types of oxide ion exchange mechanisms and describe the effects that the introduction of lone-pair cations has on the O
2−
migration pathways and on the overall conductivity.
Introduction of Bi(
iii
) into apatite-type germanate solid electrolytes can facilitate oxide ion diffusion. |
| doi_str_mv | 10.1039/c8ta00546j |
| format | article |
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iii
) into apatite-type germanate oxide ion conductors can improve the conductivity by up to two orders of magnitude. To account for these experimental findings, we have carried out the first
ab initio
molecular dynamics simulations study of the conduction mechanisms in lone pair-containing apatite-type oxide ion conductors. These calculations were performed on the series La
10−
x
Bi
x
Ge
6
O
27
(
x
= 0, 2, 4) and were supported by neutron scattering experiments. We observe four types of oxide ion exchange mechanisms and describe the effects that the introduction of lone-pair cations has on the O
2−
migration pathways and on the overall conductivity.
Introduction of Bi(
iii
) into apatite-type germanate solid electrolytes can facilitate oxide ion diffusion.</description><identifier>ISSN: 2050-7488</identifier><identifier>EISSN: 2050-7496</identifier><identifier>DOI: 10.1039/c8ta00546j</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Apatite ; Cations ; Computer applications ; Computer simulation ; Conduction ; Conductivity ; Conductors ; Molecular dynamics ; Neutron scattering</subject><ispartof>Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (12), p.5129-5135</ispartof><rights>Copyright Royal Society of Chemistry 2018</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c422t-fdad95948e3c8331ef6154928a0a3a08342b2a531f05132b2a9100ee9ba26e9c3</citedby><cites>FETCH-LOGICAL-c422t-fdad95948e3c8331ef6154928a0a3a08342b2a531f05132b2a9100ee9ba26e9c3</cites><orcidid>0000-0002-5005-6307 ; 0000-0002-0325-7229</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,4023,27922,27923,27924</link.rule.ids></links><search><creatorcontrib>Peet, J. R</creatorcontrib><creatorcontrib>Chambers, M. S</creatorcontrib><creatorcontrib>Piovano, A</creatorcontrib><creatorcontrib>Johnson, M. R</creatorcontrib><creatorcontrib>Evans, I. Radosavljevic</creatorcontrib><title>Dynamics in Bi()-containing apatite-type oxide ion conductors: a combined computational and experimental study</title><title>Journal of materials chemistry. A, Materials for energy and sustainability</title><description>Introduction of Bi(
iii
) into apatite-type germanate oxide ion conductors can improve the conductivity by up to two orders of magnitude. To account for these experimental findings, we have carried out the first
ab initio
molecular dynamics simulations study of the conduction mechanisms in lone pair-containing apatite-type oxide ion conductors. These calculations were performed on the series La
10−
x
Bi
x
Ge
6
O
27
(
x
= 0, 2, 4) and were supported by neutron scattering experiments. We observe four types of oxide ion exchange mechanisms and describe the effects that the introduction of lone-pair cations has on the O
2−
migration pathways and on the overall conductivity.
Introduction of Bi(
iii
) into apatite-type germanate solid electrolytes can facilitate oxide ion diffusion.</description><subject>Apatite</subject><subject>Cations</subject><subject>Computer applications</subject><subject>Computer simulation</subject><subject>Conduction</subject><subject>Conductivity</subject><subject>Conductors</subject><subject>Molecular dynamics</subject><subject>Neutron scattering</subject><issn>2050-7488</issn><issn>2050-7496</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNpFkM1LAzEQxYMoWGov3oWAFxVWJ8numnjT-k3BSz0v02xWUtrsmmSh-9-bWqlzmTfwm8fjEXLK4JqBUDdaRgQo8nJ5QEYcCshuc1Ue7rWUx2QSwhLSSIBSqRFxj4PDtdWBWkcf7MVlplsX0Trrvih2GG00WRw6Q9uNrQ21raOJqHsdWx_uKKZrvbDO1FvR9TF9tA5XFF1NzaYz3q5NMlzREPt6OCFHDa6CmfztMfl8fppPX7PZx8vb9H6W6ZzzmDU11qpQuTRCSyGYaUpW5IpLBBQIUuR8wbEQrIGCia1WDMAYtUBeGqXFmJzvfDvffvcmxGrZ9j7lChWHZCUZFypRVztK-zYEb5qqS3HRDxWDaltpNZXz-99K3xN8toN90Hvuv3LxA532c1s</recordid><startdate>2018</startdate><enddate>2018</enddate><creator>Peet, J. R</creator><creator>Chambers, M. S</creator><creator>Piovano, A</creator><creator>Johnson, M. R</creator><creator>Evans, I. Radosavljevic</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7SR</scope><scope>7ST</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>JG9</scope><scope>L7M</scope><scope>SOI</scope><orcidid>https://orcid.org/0000-0002-5005-6307</orcidid><orcidid>https://orcid.org/0000-0002-0325-7229</orcidid></search><sort><creationdate>2018</creationdate><title>Dynamics in Bi()-containing apatite-type oxide ion conductors: a combined computational and experimental study</title><author>Peet, J. R ; Chambers, M. S ; Piovano, A ; Johnson, M. R ; Evans, I. Radosavljevic</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c422t-fdad95948e3c8331ef6154928a0a3a08342b2a531f05132b2a9100ee9ba26e9c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Apatite</topic><topic>Cations</topic><topic>Computer applications</topic><topic>Computer simulation</topic><topic>Conduction</topic><topic>Conductivity</topic><topic>Conductors</topic><topic>Molecular dynamics</topic><topic>Neutron scattering</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Peet, J. R</creatorcontrib><creatorcontrib>Chambers, M. S</creatorcontrib><creatorcontrib>Piovano, A</creatorcontrib><creatorcontrib>Johnson, M. R</creatorcontrib><creatorcontrib>Evans, I. Radosavljevic</creatorcontrib><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Environment Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Environment Abstracts</collection><jtitle>Journal of materials chemistry. A, Materials for energy and sustainability</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Peet, J. R</au><au>Chambers, M. S</au><au>Piovano, A</au><au>Johnson, M. R</au><au>Evans, I. Radosavljevic</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dynamics in Bi()-containing apatite-type oxide ion conductors: a combined computational and experimental study</atitle><jtitle>Journal of materials chemistry. A, Materials for energy and sustainability</jtitle><date>2018</date><risdate>2018</risdate><volume>6</volume><issue>12</issue><spage>5129</spage><epage>5135</epage><pages>5129-5135</pages><issn>2050-7488</issn><eissn>2050-7496</eissn><abstract>Introduction of Bi(
iii
) into apatite-type germanate oxide ion conductors can improve the conductivity by up to two orders of magnitude. To account for these experimental findings, we have carried out the first
ab initio
molecular dynamics simulations study of the conduction mechanisms in lone pair-containing apatite-type oxide ion conductors. These calculations were performed on the series La
10−
x
Bi
x
Ge
6
O
27
(
x
= 0, 2, 4) and were supported by neutron scattering experiments. We observe four types of oxide ion exchange mechanisms and describe the effects that the introduction of lone-pair cations has on the O
2−
migration pathways and on the overall conductivity.
Introduction of Bi(
iii
) into apatite-type germanate solid electrolytes can facilitate oxide ion diffusion.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/c8ta00546j</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0002-5005-6307</orcidid><orcidid>https://orcid.org/0000-0002-0325-7229</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2050-7488 |
| ispartof | Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (12), p.5129-5135 |
| issn | 2050-7488 2050-7496 |
| language | eng |
| recordid | cdi_rsc_primary_c8ta00546j |
| source | Royal Society of Chemistry Journals |
| subjects | Apatite Cations Computer applications Computer simulation Conduction Conductivity Conductors Molecular dynamics Neutron scattering |
| title | Dynamics in Bi()-containing apatite-type oxide ion conductors: a combined computational and experimental study |
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