Structure and transport properties of the liquid Al80Cu20 alloy – A molecular dynamics study

Trybula, Marcela E.

doi:10.1016/j.commatsci.2016.05.029

Cited by 26 publications

(23 citation statements)

References 58 publications

(161 reference statements)

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“…Regarding the concentration-dependent SD coefficient of Al, the present MEAM-MD simulations predict its almost linear decrease with increasing Cu content in liquid Al-Cu alloys. A substantial disagreement is found between the present studies and the AIMD data of Wang et al [16], which particularly concerns the Al 80 Cu 20 alloy, and this issue has been previously discussed by Trybula [5]. Interestingly, SD coefficient of Al in liquid Al-Cu alloys has attracted less scientific attention compared to that of copper, and this produces some difficulty in its discussion.…”

Section: Diffusivity: Cfm Computation Versus MD Simulationscontrasting

confidence: 54%

“…Furthermore, the results presented herein extend the applicability of the new modified embedded atom model (MEAM) parametrization established by Trybula [5] to Al-Cu alloys with higher Cu content. In this concept, we would like to initially compute properties that are available in the literature to check the validity of the MEAM potential.…”

Section: Introductionmentioning

confidence: 93%

“…A recent parametrization of the modified embedded atom model (MEAM), given by Trybula [5] [16] (AIMD) and experimental [20,22,35] results. Herein, we validate this MEAM parametrization for structure and transport properties investigations over a broad Cu concentration range.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

“…Rybicki et al [15] were the first to experimentally study the structure of the liquid Al 83 Cu 17 alloy, observing how the atomic groups are linked to each other. Later, this melt was the subject of computational investigations, including ab initio molecular dynamics (AIMD) [16] and classical molecular dynamics studies [5], employing MEAM potentials [17]. Consequently, both studies revealed short-range order presence in the liquid state of the Al 80 Cu 20 alloy, which is responsible for anomalous structural dynamics.…”

Section: Introductionmentioning

confidence: 99%

“…However, a database limited to one property or even an incomplete experimental dataset can usually be sufficient to perform molecular dynamics simulations and/or use CALPHAD-type models enabling to quickly cover broad compositional dependence. Recent literature reports gave proof of MD simulations being sufficient, and then, such simulations have been extensively used for studies of structure, dynamics and thermodynamics of liquid and solid bulk materials [1][2][3][4][5][6]. Sometimes MD simulations are insufficient to obtain information that can be straightforwardly retrieved from CALPHAD calculations.…”

Section: Introductionmentioning

confidence: 99%

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Structure and chemistry of liquid Al–Cu alloys: molecular dynamics study versus thermodynamics-based modelling

2018

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Classical molecular dynamics simulations, employing a modified embedded atom model (MEAM) parametrization recently developed by Trybula, have been performed and combined with thermodynamics-based modelling for weakly interacting compound-forming molten alloys, to investigate the structure and chemistry of liquid Al-Cu alloys over a broad Cu concentration range. The compound-forming model (CFM) based on experimental thermodynamic data revealed the importance of the Al 2 Cu ''associate'' in the determination of transport properties such as diffusion and viscosity as well as confirmation of the compound formation ability with regard to the available experimental data. Adequately to this fact, molecular dynamics simulation results showed strong evidence of deviation from regular metallic solution resulting from a preponderance of chemical short-range ordering, expressed by Warren-Cowley parameter and increasing abundance of icosahedral motifs with increasing Cu content. In addition, their strong impact on mass transport properties as well as the excess entropy has been detected which exhibits nonlinear compositional behaviour. Thus, we find that the Stokes-Einstein relation is unsuitable for atom transport properties determination at investigated Cu concentration range, while the Green-Kubo formalism can fully account for the experimentally observed physical phenomena. We obtain a compact and compatible view onto the structure and chemical behaviour, including atom kinetics and thermodynamics, of Al-Cu liquid alloys, which allowed us to find another hard-spherelike metallic system in which transport properties and thermodynamics are strongly affected by packing effects. The hybrid approach presented herein gave a broader and deeper look into the liquid state of the Al-Cu alloys being missing in the literature.

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Section: Diffusivity: Cfm Computation Versus MD Simulationscontrasting

confidence: 54%

Section: Introductionmentioning

confidence: 93%