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Article: Alternate current nonequilibrium molecular dynamics simulations of yttria-stabilized zirconia

TitleAlternate current nonequilibrium molecular dynamics simulations of yttria-stabilized zirconia
Authors
Issue Date2007
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jpccck/
Citation
Journal Of Physical Chemistry C, 2007, v. 111 n. 43, p. 15832-15838 How to Cite?
AbstractAn alternating current nonequilibrium molecular dynamics (AC-NEMD) simulation technique is applied to study the ionic conduction behavior of 8 mol % yttria-stabilized zirconia (YSZ). A maximum conductivity is observed at a frequency of 3 × 10 13 Hz when the current response is in phase with the applied field. The current response lags the applied field at lower frequencies but leads the applied field at higher frequencies, in both cases having lower conductivity than when current response is in phase. Represented by a Cole-Cole plot of complex admittance representation, the AC-NEMD data indicate a resistance-capacitance (RC) circuit behavior at low frequency and resistance-inductance (RL) circuit behavior at high frequency. The frequency dependent ionic conductivity may be correlated to the length scale and time scale of oxygen transport between vacancy sites. In the AC-NEMD, the generated ohmic heat is effectively removed, and a constant temperature is maintained by an Anderson thermostat. Separate NEMD simulations performed with a Nose-Hoover thermostat give mostly identical results, within statistical error bars. © 2007 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/69616
ISSN
2015 Impact Factor: 4.509
2015 SCImago Journal Rankings: 1.995
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorZhang, Qen_HK
dc.contributor.authorChan, KYen_HK
dc.date.accessioned2010-09-06T06:15:17Z-
dc.date.available2010-09-06T06:15:17Z-
dc.date.issued2007en_HK
dc.identifier.citationJournal Of Physical Chemistry C, 2007, v. 111 n. 43, p. 15832-15838en_HK
dc.identifier.issn1932-7447en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69616-
dc.description.abstractAn alternating current nonequilibrium molecular dynamics (AC-NEMD) simulation technique is applied to study the ionic conduction behavior of 8 mol % yttria-stabilized zirconia (YSZ). A maximum conductivity is observed at a frequency of 3 × 10 13 Hz when the current response is in phase with the applied field. The current response lags the applied field at lower frequencies but leads the applied field at higher frequencies, in both cases having lower conductivity than when current response is in phase. Represented by a Cole-Cole plot of complex admittance representation, the AC-NEMD data indicate a resistance-capacitance (RC) circuit behavior at low frequency and resistance-inductance (RL) circuit behavior at high frequency. The frequency dependent ionic conductivity may be correlated to the length scale and time scale of oxygen transport between vacancy sites. In the AC-NEMD, the generated ohmic heat is effectively removed, and a constant temperature is maintained by an Anderson thermostat. Separate NEMD simulations performed with a Nose-Hoover thermostat give mostly identical results, within statistical error bars. © 2007 American Chemical Society.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jpccck/en_HK
dc.relation.ispartofJournal of Physical Chemistry Cen_HK
dc.titleAlternate current nonequilibrium molecular dynamics simulations of yttria-stabilized zirconiaen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1932-7447&volume=11&spage=15832&epage=15838&date=2007&atitle=Alternate+Current+Nonequilibrium+Molecular+Dynamics+Simulations+Of yttria-stabilized+Zirconiaen_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp0741152en_HK
dc.identifier.scopuseid_2-s2.0-36048971664en_HK
dc.identifier.hkuros139871en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-36048971664&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume111en_HK
dc.identifier.issue43en_HK
dc.identifier.spage15832en_HK
dc.identifier.epage15838en_HK
dc.identifier.eissn1932-7455-
dc.identifier.isiWOS:000250559900040-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridZhang, Q=22982487500en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK

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