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Theoretical study of the heat of transport in a liquid Ni_{50}Al_{50} alloy : Green-Kubo approach
Green-Kubo method
heat of transport
liquid alloy
molecular dynamic (MD)
Ni-Al system
thermotransport
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.
cris.lastimport.wos | 2024-04-09T20:33:47Z | |
dc.abstract.en | 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. | pl |
dc.affiliation | Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego | pl |
dc.contributor.author | Evteev, Alexander V. | pl |
dc.contributor.author | Levchenko, Elena V. | pl |
dc.contributor.author | Belova, Irina V. | pl |
dc.contributor.author | Abdank-Kozubski, Rafał - 102263 | pl |
dc.contributor.author | Zi-Kui, Liu | pl |
dc.contributor.author | Murch, Graeme E. | pl |
dc.contributor.editor | Abdank-Kozubski, Rafał - 102263 | pl |
dc.date.accessioned | 2015-07-07T12:26:49Z | |
dc.date.available | 2015-07-07T12:26:49Z | |
dc.date.issued | 2014 | pl |
dc.description.physical | 159-189 | pl |
dc.description.publication | 2 | pl |
dc.description.series | Diffusion Foundations | |
dc.description.seriesnumber | Vol. 2 | |
dc.identifier.doi | 10.4028/www.scientific.net/DF.2.159 | pl |
dc.identifier.eisbn | 978-3-03795-961-9 | pl |
dc.identifier.eisbn | 978-3-03826-649-5 | pl |
dc.identifier.isbn | 978-3-03835-265-5 | pl |
dc.identifier.serieseissn | 2296-3642 | |
dc.identifier.seriesissn | 2296-3650 | |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/11990 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.pubinfo | Pfaffikon : Trans Tech Publications | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | bez licencji | |
dc.rights.uri | * | |
dc.subject.en | Green-Kubo method | pl |
dc.subject.en | heat of transport | pl |
dc.subject.en | liquid alloy | pl |
dc.subject.en | molecular dynamic (MD) | pl |
dc.subject.en | Ni-Al system | pl |
dc.subject.en | thermotransport | pl |
dc.subtype | Article | pl |
dc.title | Theoretical study of the heat of transport in a liquid Ni_{50}Al_{50} alloy : Green-Kubo approach | pl |
dc.title.container | Recent progress in diffusion thermodynamics and kinetics in intermetallic compounds | pl |
dc.type | BookSection | pl |
dspace.entity.type | Publication |