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Article: Non-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconia

TitleNon-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconia
Authors
Tang, YWZhang, QChan, KY
Issue Date2004
PublisherElsevier 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?
DOI: http://dx.doi.org/10.1016/j.cplett.2003.12.097
AbstractNon-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 Identifierhttp://hdl.handle.net/10722/167872
ISSN
0009-2614
2021 Impact Factor: 2.719
2020 SCImago Journal Rankings: 0.509
ISI Accession Number ID
WOS:000188804400009
References
References in Scopus

 

DC FieldValueLanguage
dc.contributor.authorTang, YWen_US
dc.contributor.authorZhang, Qen_US
dc.contributor.authorChan, KYen_US
dc.date.accessioned2012-10-08T03:12:22Z-
dc.date.available2012-10-08T03:12:22Z-
dc.date.issued2004en_US
dc.identifier.citationChemical Physics Letters, 2004, v. 385 n. 3-4, p. 202-207en_US
dc.identifier.issn0009-2614en_US
dc.identifier.urihttp://hdl.handle.net/10722/167872-
dc.description.abstractNon-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.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_US
dc.relation.ispartofChemical Physics Lettersen_US
dc.titleNon-equilibrium molecular dynamics simulation of oxygen ion mobility in yttria stabilized zirconiaen_US
dc.typeArticleen_US
dc.identifier.emailChan, KY:hrsccky@hku.hken_US
dc.identifier.authorityChan, KY=rp00662en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1016/j.cplett.2003.12.097en_US
dc.identifier.scopuseid_2-s2.0-0842277666en_US
dc.identifier.hkuros93251-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0842277666&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume385en_US
dc.identifier.issue3-4en_US
dc.identifier.spage202en_US
dc.identifier.epage207en_US
dc.identifier.isiWOS:000188804400009-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridTang, YW=7404591157en_US
dc.identifier.scopusauthoridZhang, Q=22982487500en_US
dc.identifier.scopusauthoridChan, KY=7406034142en_US
dc.identifier.issnl0009-2614-

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