Modelling the crystal structures of Aurivillius phases
Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi 2O 2)[A m−1 (B) m O 3 m+1 ]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general...
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| Veröffentlicht in: | Solid state ionics 2001-03, Vol.140 (1), p.115-123 |
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| container_title | Solid state ionics |
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| creator | Pirovano, Caroline Islam, M.Saiful Vannier, Rose-Noëlle Nowogrocki, Guy Mairesse, Gaëtan |
| description | Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi
2O
2)[A
m−1
(B)
m
O
3
m+1
]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi
2GeO
5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented. |
| doi_str_mv | 10.1016/S0167-2738(01)00699-3 |
| format | Article |
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2O
2)[A
m−1
(B)
m
O
3
m+1
]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi
2GeO
5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented.</description><identifier>ISSN: 0167-2738</identifier><identifier>EISSN: 1872-7689</identifier><identifier>DOI: 10.1016/S0167-2738(01)00699-3</identifier><identifier>CODEN: SSIOD3</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Atomistic simulation ; Aurivillius phases ; Condensed matter: structure, mechanical and thermal properties ; Crystalline state (including molecular motions in solids) ; Exact sciences and technology ; Inorganic compounds ; Lone-pair ; Physics ; Structure of solids and liquids; crystallography ; Structure of specific crystalline solids ; Theory of crystal structure, crystal symmetry; calculations and modeling ; Water, oxides, hydroxides, peroxides</subject><ispartof>Solid state ionics, 2001-03, Vol.140 (1), p.115-123</ispartof><rights>2001</rights><rights>2001 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c366t-37a89da18ac8a023343b94031e83fd40af1332d04905ea131d75ae6f6eac2c863</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0167273801006993$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=967411$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Pirovano, Caroline</creatorcontrib><creatorcontrib>Islam, M.Saiful</creatorcontrib><creatorcontrib>Vannier, Rose-Noëlle</creatorcontrib><creatorcontrib>Nowogrocki, Guy</creatorcontrib><creatorcontrib>Mairesse, Gaëtan</creatorcontrib><title>Modelling the crystal structures of Aurivillius phases</title><title>Solid state ionics</title><description>Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi
2O
2)[A
m−1
(B)
m
O
3
m+1
]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi
2GeO
5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented.</description><subject>Atomistic simulation</subject><subject>Aurivillius phases</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Crystalline state (including molecular motions in solids)</subject><subject>Exact sciences and technology</subject><subject>Inorganic compounds</subject><subject>Lone-pair</subject><subject>Physics</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Structure of specific crystalline solids</subject><subject>Theory of crystal structure, crystal symmetry; calculations and modeling</subject><subject>Water, oxides, hydroxides, peroxides</subject><issn>0167-2738</issn><issn>1872-7689</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2001</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LAzEQhoMoWKs_QVgQRA-ryWabj5OU4hdUPKjnMGZnbWTbrZndQv-9aSu9epm5PO98PIydC34juFC3b6novNDSXHFxzbmyNpcHbCCMLnKtjD1kgz1yzE6IvnmipFEDpl7aCpsmLL6yboaZj2vqoMmoi73v-oiUtXU27mNYhUT1lC1nQEin7KiGhvDsrw_Zx8P9--Qpn74-Pk_G09xLpbpcajC2AmHAG-CFlKX8tCWXAo2sq5JDLaQsKl5aPkIQUlR6BKhqheALb5Qcssvd3GVsf3qkzs0D-XQwLLDtyRVKm7IUNoGjHehjSxSxdssY5hDXTnC3seS2ltxGgePCbS05mXIXfwuAPDR1hIUPtA9bpUshEnW3ozD9ugoYHfmAC49ViOg7V7Xhnz2_ibp67w</recordid><startdate>20010301</startdate><enddate>20010301</enddate><creator>Pirovano, Caroline</creator><creator>Islam, M.Saiful</creator><creator>Vannier, Rose-Noëlle</creator><creator>Nowogrocki, Guy</creator><creator>Mairesse, Gaëtan</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>20010301</creationdate><title>Modelling the crystal structures of Aurivillius phases</title><author>Pirovano, Caroline ; Islam, M.Saiful ; Vannier, Rose-Noëlle ; Nowogrocki, Guy ; Mairesse, Gaëtan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c366t-37a89da18ac8a023343b94031e83fd40af1332d04905ea131d75ae6f6eac2c863</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2001</creationdate><topic>Atomistic simulation</topic><topic>Aurivillius phases</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Crystalline state (including molecular motions in solids)</topic><topic>Exact sciences and technology</topic><topic>Inorganic compounds</topic><topic>Lone-pair</topic><topic>Physics</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Structure of specific crystalline solids</topic><topic>Theory of crystal structure, crystal symmetry; calculations and modeling</topic><topic>Water, oxides, hydroxides, peroxides</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Pirovano, Caroline</creatorcontrib><creatorcontrib>Islam, M.Saiful</creatorcontrib><creatorcontrib>Vannier, Rose-Noëlle</creatorcontrib><creatorcontrib>Nowogrocki, Guy</creatorcontrib><creatorcontrib>Mairesse, Gaëtan</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>Pirovano, Caroline</au><au>Islam, M.Saiful</au><au>Vannier, Rose-Noëlle</au><au>Nowogrocki, Guy</au><au>Mairesse, Gaëtan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Modelling the crystal structures of Aurivillius phases</atitle><jtitle>Solid state ionics</jtitle><date>2001-03-01</date><risdate>2001</risdate><volume>140</volume><issue>1</issue><spage>115</spage><epage>123</epage><pages>115-123</pages><issn>0167-2738</issn><eissn>1872-7689</eissn><coden>SSIOD3</coden><abstract>Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi
2O
2)[A
m−1
(B)
m
O
3
m+1
]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi
2GeO
5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/S0167-2738(01)00699-3</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0167-2738 |
| ispartof | Solid state ionics, 2001-03, Vol.140 (1), p.115-123 |
| issn | 0167-2738 1872-7689 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_26784419 |
| source | Elsevier ScienceDirect Journals |
| subjects | Atomistic simulation Aurivillius phases Condensed matter: structure, mechanical and thermal properties Crystalline state (including molecular motions in solids) Exact sciences and technology Inorganic compounds Lone-pair Physics Structure of solids and liquids crystallography Structure of specific crystalline solids Theory of crystal structure, crystal symmetry calculations and modeling Water, oxides, hydroxides, peroxides |
| title | Modelling the crystal structures of Aurivillius phases |
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