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Structure and properties of liquid Al–Cu alloys: empirical potentials compared

Structure and properties of liquid Al–Cu alloys: empirical potentials compared
Structure and properties of liquid Al–Cu alloys: empirical potentials compared
We report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental and ab initio results for a number of temperatures above the liquidus. Prevalent local orderings are characterized by means of Voronoi analysis. Densities and the temperature coefficient of density are compared with experiment for different compositions of the alloy. All three studied potentials, and EAM-ADP and MEAM in particular, display marked difficulty in describing mixed (Al–Cu) interactions. EAM-ADP mispredicts Cu-rich alloys to re-solidify at all temperatures studied, while MEAM’s predictions for the density and its temperature dependence are poor for Al-rich compositions. Overall, the best description of liquid Al–Cu is offered by the Gupta potential, which is found to give a reasonable picture of short-range order and predicts mass transport coefficients and densities in moderately good agreement with experiment.
0927-0256
219-232
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Winczewski, Szymon
4c989463-5a91-42fa-99d8-e2aa2faddd46
Rybicki, Jarosław
07e37045-a3a7-4b76-b2b7-61118a3b92e2
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Winczewski, Szymon
4c989463-5a91-42fa-99d8-e2aa2faddd46
Rybicki, Jarosław
07e37045-a3a7-4b76-b2b7-61118a3b92e2

Dziedzic, Jacek, Winczewski, Szymon and Rybicki, Jarosław (2016) Structure and properties of liquid Al–Cu alloys: empirical potentials compared. Computational Materials Science, 114, 219-232. (doi:10.1016/j.commatsci.2015.12.014).

Record type: Article

Abstract

We report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental and ab initio results for a number of temperatures above the liquidus. Prevalent local orderings are characterized by means of Voronoi analysis. Densities and the temperature coefficient of density are compared with experiment for different compositions of the alloy. All three studied potentials, and EAM-ADP and MEAM in particular, display marked difficulty in describing mixed (Al–Cu) interactions. EAM-ADP mispredicts Cu-rich alloys to re-solidify at all temperatures studied, while MEAM’s predictions for the density and its temperature dependence are poor for Al-rich compositions. Overall, the best description of liquid Al–Cu is offered by the Gupta potential, which is found to give a reasonable picture of short-range order and predicts mass transport coefficients and densities in moderately good agreement with experiment.

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Accepted/In Press date: 9 December 2015
e-pub ahead of print date: 8 January 2016
Published date: March 2016
Organisations: Chemistry

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Local EPrints ID: 392924
URI: http://eprints.soton.ac.uk/id/eprint/392924
ISSN: 0927-0256
PURE UUID: acfaa88c-77eb-4b9e-a13d-4697fdb0b9e3
ORCID for Jacek Dziedzic: ORCID iD orcid.org/0000-0003-4786-372X

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Date deposited: 19 Apr 2016 10:30
Last modified: 17 Dec 2019 01:41

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Author: Jacek Dziedzic ORCID iD
Author: Szymon Winczewski
Author: Jarosław Rybicki

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