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

Dziedzic, Jacek; Winczewski, Szymon

doi:10.1016/j.commatsci.2015.12.014

Cited by 21 publications

(18 citation statements)

References 66 publications

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“…Thermophysical properties of liquid Al-Cu alloys also caught scientific interest [19][20][21][22], including experimental and modelling contributions, which altogether build a solid background and open up a field for discussion of the new data presented in this paper. Schick et al [20] experimentally determined viscosity for a series of liquid Al-Cu alloy compositions, excluding only the liquid Al 60 Cu 40 alloy, using a high-temperature oscillating-cup viscometer method and supplementing it with thermodynamicsbased modelling analyses.…”

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: Introductionmentioning

confidence: 99%

“…Similarly to the Al 80 Cu 20 melt investigations, analogous computational techniques have been used for liquid structure study at an another Al-Cu alloy composition, i.e. Al 60 Cu 40 , including AIMD and CMD simulations performed by Wang et al [18] and Dziedzic et al [19], respectively.…”

Section: Introductionmentioning

confidence: 99%

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

2018

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“…In turn, thermodynamic modeling based on the EOS [16] was carried out at a pressure of 100 Pa. The calculation results are presented graphically in the form of the temperature dependence of the alloy density in Figure 4, which also shows the results of the MD simulation of our work and other authors [34,35]. The properties of the Al60Cu40 binary alloy were considered in more detail as a function of the temperature at the zero isobars for comparison with the results of molecular dynamics modeling using the modified EAM potential (MEAM) [34], calculations based on the plane-wave formulation of the density functional theory (DFT-MD) [35], and the Gupta potential [34].…”

Section: Modelling Isothermal Compression Of Binary Al-cu Alloysmentioning

confidence: 89%

“…The results of the calculations agree with the data of MD simulation and are presented graphically for three compositions-Al 50 Cu 50 , Al 70 Cu 30 , and Al 90 Cu 10 -in the form of the dependence of density on pressure isotherms 1073 K (Figure 3a) and 1523 K (Figure 3b). The properties of the Al60Cu40 binary alloy were considered in more detail as a function of the temperature at the zero isobars for comparison with the results of molecular dynamics modeling using the modified EAM potential (MEAM) [34], calculations based on the plane-wave formulation of the density functional theory (DFT-MD) [35], and the Gupta potential [34].…”

Section: Modelling Isothermal Compression Of Binary Al-cu Alloysmentioning

confidence: 99%

Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory

Bogdanova

Gubin

Maklashova

2021

Metals

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This paper presents the results of calculating the thermodynamic properties of aluminum, copper, and their binary alloys under isothermal and shock compression. The calculations were performed by a theoretical equation of state based on perturbation theory. The pair Morse potential was used to describe the intermolecular interaction in metals. The calculation results are in good agreement with the experimental data and the results of molecular dynamics modeling performed in this work using the LAMMPS software package. Furthermore, it is shown that the equation of state based on the perturbation theory with the corresponding potential of intermolecular interaction can be used to calculate the thermodynamic properties of gaseous (fluid) systems and pure metals and their binary alloys.

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“…Recent advancement of the molecular dynamics modelling tools has enabled the investigation of micro-macro transitional characteristics during metallurgical process. Utilization of such method is able to predict the heat and mass transfer between molecules, 5) as well as to examine the localized atomic structural changes, including the chemistry and topology. 6,7) A study conducted previously by present authors on molecular dynamics modelling of pure molten…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Carbon Effect on the Thermal Physical Properties of the Molten Iron

et al. 2019

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

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Cited by 21 publications

References 66 publications

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

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

Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory

Molecular Dynamics Simulation of Carbon Effect on the Thermal Physical Properties of the Molten Iron

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