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Article: Non-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconia
Title | Non-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconia |
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Authors | |
Issue Date | 2004 |
Publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett |
Citation | Chemical Physics Letters, 2004, v. 385 n. 3-4, p. 202-207 How to Cite? |
Abstract | Non-equilibrium molecular dynamics (NEMD) simulations were carried out to study the ionic conductivities of 8% yttria-stabilized zirconia (YSZ) at 900, 1273 and 1759 K. The conductivities estimated from NEMD simulations were compared with those calculated from diffusivities obtained in equilibrium molecular dynamics simulation according to the Nernst-Einstein relation. The agreement with equilibrium molecular dynamics results is better at low temperature whereas the agreement with experimental data is better at high temperature. © 2004 Elsevier B.V. All rights reserved. |
Persistent Identifier | http://hdl.handle.net/10722/167872 |
ISSN | 2023 Impact Factor: 2.8 2023 SCImago Journal Rankings: 0.502 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Tang, YW | en_US |
dc.contributor.author | Zhang, Q | en_US |
dc.contributor.author | Chan, KY | en_US |
dc.date.accessioned | 2012-10-08T03:12:22Z | - |
dc.date.available | 2012-10-08T03:12:22Z | - |
dc.date.issued | 2004 | en_US |
dc.identifier.citation | Chemical Physics Letters, 2004, v. 385 n. 3-4, p. 202-207 | en_US |
dc.identifier.issn | 0009-2614 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/167872 | - |
dc.description.abstract | Non-equilibrium molecular dynamics (NEMD) simulations were carried out to study the ionic conductivities of 8% yttria-stabilized zirconia (YSZ) at 900, 1273 and 1759 K. The conductivities estimated from NEMD simulations were compared with those calculated from diffusivities obtained in equilibrium molecular dynamics simulation according to the Nernst-Einstein relation. The agreement with equilibrium molecular dynamics results is better at low temperature whereas the agreement with experimental data is better at high temperature. © 2004 Elsevier B.V. All rights reserved. | en_US |
dc.language | eng | en_US |
dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett | en_US |
dc.relation.ispartof | Chemical Physics Letters | en_US |
dc.title | Non-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconia | en_US |
dc.type | Article | en_US |
dc.identifier.email | Chan, KY:hrsccky@hku.hk | en_US |
dc.identifier.authority | Chan, KY=rp00662 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1016/j.cplett.2003.12.097 | en_US |
dc.identifier.scopus | eid_2-s2.0-0842277666 | en_US |
dc.identifier.hkuros | 93251 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-0842277666&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 385 | en_US |
dc.identifier.issue | 3-4 | en_US |
dc.identifier.spage | 202 | en_US |
dc.identifier.epage | 207 | en_US |
dc.identifier.isi | WOS:000188804400009 | - |
dc.publisher.place | Netherlands | en_US |
dc.identifier.scopusauthorid | Tang, YW=7404591157 | en_US |
dc.identifier.scopusauthorid | Zhang, Q=22982487500 | en_US |
dc.identifier.scopusauthorid | Chan, KY=7406034142 | en_US |
dc.identifier.issnl | 0009-2614 | - |