Molecular Dynamics Study of Mass Transport Properties of Liquid Cu-Ag Alloys

Sarder, Ujjal; Evteev, Alexander V.; Levchenko, Elena V.; Kromik, Andreas; Belova, Irina V.; Murch, Graeme E.

doi:10.4028/www.scientific.net/df.9.58

Cited by 4 publications

(2 citation statements)

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“…A very extensive literature has been developed on descriptions and measurements of all of these effects in solids, see for example [4]. There have been experimental studies of the Manning factor [2,3] in liquids as well, together with some molecular dynamics (MD) determination of the Manning Factor in Cu-Ag and Ni-Al liquids [5,6].…”

Section: Introductionmentioning

confidence: 99%

Diffusion: Isotope Effect and Manning Factor in Liquids

Belova¹,

Sarder²,

Paul³

et al. 2022

DDF

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In this paper, the diffusion isotope effect and the Manning factor are investigated by means of Molecular Dynamics simulations in liquid Cu-Ag alloys. The values for the diffusion isotope effect parameter allow for the estimate of the number of atoms that are moving cooperatively in a basic diffusion event as ‘seen’ by a given (tracer) atom. On average, in the considered alloys and considered temperatures, this is limited to between 5 and 15. This is consistent with results of Molecular Dynamics simulations on the average coordination number calculations. This would suggest that, together with a given atom, a majority of the neighbouring atoms are involved in a basic diffusion event. Results for the Manning factor (MD simulation) for Cu-Ag liquid alloys are seemingly in agreement with the direct exchange mechanism where only two atoms are involved in the elementary diffusion event. This is not in apparent agreement with the isotope effect results. It was shown, however, that any ring mechanism, or, more complex, cage mechanism are, in fact, a combination of several simultaneously happening direct exchanges. Any other possible mechanisms for diffusion in liquids is most likely a combination of direct exchanges as well. It can be seen then that the collective nature of all considered mechanisms is very similar and follows the direct exchange signature properties.

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Section: Introductionmentioning

confidence: 99%

Diffusion: Isotope Effect and Manning Factor in Liquids

Belova¹,

Sarder²,

Paul³

et al. 2022

DDF

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“…There have been experimental studies of the Manning factor [7,8]. There has been a molecular dynamics (MD) determination of the Manning Factor in Cu-Ag and Ni-Al liquids [11,12]. These studies were useful in throwing some light on the effective diffusion process.…”

Section: Introductionmentioning

confidence: 99%

The Diffusion Isotope Effect and Diffusion Mechanism in Liquid Cu-Ag and Cu-Ni Alloys

Sarder¹,

Paul²,

Belova³

et al. 2021

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In this paper, the diffusion isotope effect and diffusion mechanism are investigated by means of molecular dynamics simulations in two liquid alloys, Ni-Ag and Ni-Cu. The values for the diffusion isotope effect parameter allow for the estimate of the number of atoms which are moving cooperatively in a basic diffusion event as experienced by a given atomic species. It is shown that the composition dependence of ND is typically very small. However, the temperature dependence of this parameter is much more pronounced. In addition, it is shown that, on average, in these alloys and temperatures considered, ND is limited to the range: 5<ND<17. This is consistent with results of molecular dynamics simulations on the average coordination number calculations. This would suggest that, together with a given atom, depending on temperature, the neighbouring atoms are all involved in the basic diffusion event.

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