Theoretical study of the heat of transport in a liquid Ni_{50}Al_{50} alloy : Green-Kubo approach

cris.lastimport.wos2024-04-09T20:33:47Z
dc.abstract.enWe analyse the formalism of transport in a binary system especially focussing on a detailed consideration of the heat of transport parameter characterizing diffusion driven by a temperature gradient. We introduce the reduced heat of transport parameter Q_{c}^{{*}'} which characterizes part of the interdiffusion flux that is proportional to the temperature gradient. In an isothermal system Q_{c}^{{*}'} represents the reduced heat flow (pure heat conduction) consequent upon unit interdiffusion flux. We demonstrate that Q_{c}^{{*}'} is independent of reference frame and is practically useful for direct comparison of simulation and experimental data from different sources obtained in different reference frames. Then, we use equilibrium molecular dynamics simulations in conjunction with the Green-Kubo formalism to study the heat transport properties of a model of the liquid Ni_{50}Al_{50} alloy at three state points within the temperature range 1500 – 4000 K. Our results predict that in the liquid Ni_{50}Al_{50} alloy in the presence of a temperature gradient Ni tends to diffuse from the cold end to the hot end whilst Al tends to diffuse from the hot end to the cold end.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorEvteev, Alexander V.pl
dc.contributor.authorLevchenko, Elena V.pl
dc.contributor.authorBelova, Irina V.pl
dc.contributor.authorAbdank-Kozubski, Rafał - 102263 pl
dc.contributor.authorZi-Kui, Liupl
dc.contributor.authorMurch, Graeme E.pl
dc.contributor.editorAbdank-Kozubski, Rafał - 102263 pl
dc.date.accessioned2015-07-07T12:26:49Z
dc.date.available2015-07-07T12:26:49Z
dc.date.issued2014pl
dc.description.physical159-189pl
dc.description.publication2pl
dc.description.seriesDiffusion Foundations
dc.description.seriesnumberVol. 2
dc.identifier.doi10.4028/www.scientific.net/DF.2.159pl
dc.identifier.eisbn978-3-03795-961-9pl
dc.identifier.eisbn978-3-03826-649-5pl
dc.identifier.isbn978-3-03835-265-5pl
dc.identifier.serieseissn2296-3642
dc.identifier.seriesissn2296-3650
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/11990
dc.languageengpl
dc.language.containerengpl
dc.pubinfoPfaffikon : Trans Tech Publicationspl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licencebez licencji
dc.rights.uri*
dc.subject.enGreen-Kubo methodpl
dc.subject.enheat of transportpl
dc.subject.enliquid alloypl
dc.subject.enmolecular dynamic (MD)pl
dc.subject.enNi-Al systempl
dc.subject.enthermotransportpl
dc.subtypeArticlepl
dc.titleTheoretical study of the heat of transport in a liquid Ni_{50}Al_{50} alloy : Green-Kubo approachpl
dc.title.containerRecent progress in diffusion thermodynamics and kinetics in intermetallic compoundspl
dc.typeBookSectionpl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T20:33:47Z
dc.abstract.enpl
We analyse the formalism of transport in a binary system especially focussing on a detailed consideration of the heat of transport parameter characterizing diffusion driven by a temperature gradient. We introduce the reduced heat of transport parameter Q_{c}^{{*}'} which characterizes part of the interdiffusion flux that is proportional to the temperature gradient. In an isothermal system Q_{c}^{{*}'} represents the reduced heat flow (pure heat conduction) consequent upon unit interdiffusion flux. We demonstrate that Q_{c}^{{*}'} is independent of reference frame and is practically useful for direct comparison of simulation and experimental data from different sources obtained in different reference frames. Then, we use equilibrium molecular dynamics simulations in conjunction with the Green-Kubo formalism to study the heat transport properties of a model of the liquid Ni_{50}Al_{50} alloy at three state points within the temperature range 1500 – 4000 K. Our results predict that in the liquid Ni_{50}Al_{50} alloy in the presence of a temperature gradient Ni tends to diffuse from the cold end to the hot end whilst Al tends to diffuse from the hot end to the cold end.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego
dc.contributor.authorpl
Evteev, Alexander V.
dc.contributor.authorpl
Levchenko, Elena V.
dc.contributor.authorpl
Belova, Irina V.
dc.contributor.authorpl
Abdank-Kozubski, Rafał - 102263
dc.contributor.authorpl
Zi-Kui, Liu
dc.contributor.authorpl
Murch, Graeme E.
dc.contributor.editorpl
Abdank-Kozubski, Rafał - 102263
dc.date.accessioned
2015-07-07T12:26:49Z
dc.date.available
2015-07-07T12:26:49Z
dc.date.issuedpl
2014
dc.description.physicalpl
159-189
dc.description.publicationpl
2
dc.description.series
Diffusion Foundations
dc.description.seriesnumber
Vol. 2
dc.identifier.doipl
10.4028/www.scientific.net/DF.2.159
dc.identifier.eisbnpl
978-3-03795-961-9
dc.identifier.eisbnpl
978-3-03826-649-5
dc.identifier.isbnpl
978-3-03835-265-5
dc.identifier.serieseissn
2296-3642
dc.identifier.seriesissn
2296-3650
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/11990
dc.languagepl
eng
dc.language.containerpl
eng
dc.pubinfopl
Pfaffikon : Trans Tech Publications
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
bez licencji
dc.rights.uri*
dc.subject.enpl
Green-Kubo method
dc.subject.enpl
heat of transport
dc.subject.enpl
liquid alloy
dc.subject.enpl
molecular dynamic (MD)
dc.subject.enpl
Ni-Al system
dc.subject.enpl
thermotransport
dc.subtypepl
Article
dc.titlepl
Theoretical study of the heat of transport in a liquid Ni_{50}Al_{50} alloy : Green-Kubo approach
dc.title.containerpl
Recent progress in diffusion thermodynamics and kinetics in intermetallic compounds
dc.typepl
BookSection
dspace.entity.type
Publication
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