Diffusion in Al-Cu Melts Studied by Time-Resolved X-Ray Radiography

Zhang, B.; Griesche, Axel; Meyer, Andreas

doi:10.1103/physrevlett.104.035902

Cited by 88 publications

(76 citation statements)

References 16 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: 91%

“…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%

“…This issue has not been discussed in the literature with regard to structure and diffusivity investigations. The latter ones include the determination of the self-diffusion coefficient of Cu and of the mutual diffusion coefficient using neutron scattering [21] or X-ray radiography [22] for liquid Al-rich alloys, namely Al 90 Cu 10 , Al 83 Cu 17 , Al 80 Cu 20 and Al 75 Cu 25 .…”

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: 91%

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

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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“…In Fig. 2(b), the calculated tracer diffusivities of Cu (blue lines) in liquid Al-20at.%Cu and Ag-85.4at.%Cu alloys are compared with the reported experimental data [56][57][58]. Besides, the calculated tracer diffusivities of Ni (red lines) in liquid Al-20at.%Ni and Si-20at.%Ni alloys along with measured data [59,60] is also presented in Fig.…”

Section: Verification and Validation Of The Databasementioning

confidence: 82%

Kinetic Simulations of Diffusion-Controlled Phase Transformations in Cu-Based Alloys

Tang

Chen

Engström

2018

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Abstract. In this chapter, we present kinetic simulations of diffusion-controlled phase transformations in Cu-based alloys by using our most recently developed atomic mobility database (MOBCU) for copper alloys. This database consists of 29 elements including most common ones for industrial copper alloys. It contains descriptions for both the liquid and Fcc_A1 phases. The database was developed through a hybrid CALPHAD approach based on experiments, first-principles calculations, and empirical rules. We demonstrate that by coupling the created mobility database with the existing compatible thermodynamic database (TCCU), all kinds of diffusivities in both solid solution and liquid phases in Cu-based alloys can be readily calculated. Furthermore, we have applied the combination of MOBCU and TCCU to simulate diffusion-controlled phenomena, such as solidification, nucleation, growth, and coarsening of precipitates by using the kinetic modules (DICTRA and TC-PRISMA) in the Thermo-Calc software package. Many examples of simulations for different alloys are shown and compared with experimental observations. The remarkable agreements between calculation and experimental results suggest that the atomic mobilities for Cu-based alloys have been satisfactorily described. This newly developed mobility database is expected to be continuously improved and extended in future and will provide fundamental kinetic data for computer-aided design of copper base alloys.

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“…As a result the data could inevitably have been contaminated by convective flow in liquids [7][8][9][10] and hence show large scattering, see Figure 3 of [9] with the data on Sn as an example. Advanced techniques applying in situ monitoring via X-ray or neutron radiography were developed recently, which are applicable only for interdiffusion of alloys [11][12][13].…”

Section: Present Knowledge On Self-diffusion Of Liquid Metalsmentioning

confidence: 99%

Atomistics of self-diffusion in liquid metals

Wang

2017

EPJ Web Conf.

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Abstract. Self-diffusion in liquids is not well understood because of the lack of a clear microscopic knowledge on liquids. Here, on basis of an atomic model for liquids that we concluded from crystal melting, possible atomic details of self-diffusion in liquid metals are proposed. Accordingly, the coefficient of self-diffusion is derived for liquid elements, in reasonable agreement with experimental data.

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Diffusion in Al-Cu Melts Studied by Time-Resolved X-Ray Radiography

Cited by 88 publications

References 16 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

Kinetic Simulations of Diffusion-Controlled Phase Transformations in Cu-Based Alloys

Atomistics of self-diffusion in liquid metals

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