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Interdiffusion and thermotransport in Ni–Al liquid alloys
diffusion coefficients
partial enthalpies
thermotransport
molecular dynamics
Green–Kubo
Ni–Al liquid
In this paper, we present extensive self-consistent results of molecular dynamics (MD) simulations of diffusion and thermotransport properties of Ni–Al liquid alloys. We develop a new formalism that allows easy connection between results of the MD simulations and the real experiments. In addition, this formalism can be extended to the case of ternary and higher component liquid alloys. We focus on the temperature and composition dependence of the self-diffusion coefficients, interdiffusion coefficients, thermodynamic factor, Manning factor and the reduced heat of transport. The two latter quantities both represent measures of the off-diagonal Onsager phenomenological coefficients. The Manning factor and the reduced heat of transport can be related to experimentally obtainable quantities provided the thermodynamic factor is available. The simulation results for the reduced heat of transport show that for all compositions, in the presence of a temperature gradient, Ni tends to migrate to the cold end. This is in agreement with an available experimental study for a Ni21.5Al78.5 melt (only qualitative result is available so far).
cris.lastimport.scopus | 2024-04-07T14:16:03Z | |
dc.abstract.en | In this paper, we present extensive self-consistent results of molecular dynamics (MD) simulations of diffusion and thermotransport properties of Ni–Al liquid alloys. We develop a new formalism that allows easy connection between results of the MD simulations and the real experiments. In addition, this formalism can be extended to the case of ternary and higher component liquid alloys. We focus on the temperature and composition dependence of the self-diffusion coefficients, interdiffusion coefficients, thermodynamic factor, Manning factor and the reduced heat of transport. The two latter quantities both represent measures of the off-diagonal Onsager phenomenological coefficients. The Manning factor and the reduced heat of transport can be related to experimentally obtainable quantities provided the thermodynamic factor is available. The simulation results for the reduced heat of transport show that for all compositions, in the presence of a temperature gradient, Ni tends to migrate to the cold end. This is in agreement with an available experimental study for a Ni21.5Al78.5 melt (only qualitative result is available so far). | pl |
dc.affiliation | Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego | pl |
dc.contributor.author | Ahmed, Tanvir | pl |
dc.contributor.author | Wang, William Yi | pl |
dc.contributor.author | Abdank-Kozubski, Rafał - 102263 | pl |
dc.contributor.author | Liu, Zi-Kui | pl |
dc.contributor.author | Belova, Irina V. | pl |
dc.contributor.author | Murch, Graeme E. | pl |
dc.date.accessioned | 2019-02-19T13:19:16Z | |
dc.date.available | 2019-02-19T13:19:16Z | |
dc.date.issued | 2018 | pl |
dc.description.number | 24 | pl |
dc.description.physical | 2221-2246 | pl |
dc.description.volume | 98 | pl |
dc.identifier.doi | 10.1080/14786435.2018.1479077 | pl |
dc.identifier.eissn | 1478-6443 | pl |
dc.identifier.issn | 1478-6435 | pl |
dc.identifier.project | ROD UJ / O | pl |
dc.identifier.uri | https://ruj.uj.edu.pl/xmlui/handle/item/68747 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | bez licencji | |
dc.rights.uri | * | |
dc.subject.en | diffusion coefficients | pl |
dc.subject.en | partial enthalpies | pl |
dc.subject.en | thermotransport | pl |
dc.subject.en | molecular dynamics | pl |
dc.subject.en | Green–Kubo | pl |
dc.subject.en | Ni–Al liquid | pl |
dc.subtype | Article | pl |
dc.title | Interdiffusion and thermotransport in Ni–Al liquid alloys | pl |
dc.title.journal | Philosophical Magazine | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |