Local structure in liquid binary Al–Cu and Al–Ni alloys

Brillo, Jürgen; Bytchkov, A.; Egry, Iván; Hennet, Louis; Mathiak, G.; Pozdnyakova, Irina; Price, David L.; Thiaudière, Dominique; Zanghi, Didier

doi:10.1016/j.jnoncrysol.2006.08.011

Cited by 85 publications

(61 citation statements)

References 19 publications

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“…Indeed, the existence of at least four different copper-rich intermetallic phases (h-Al 2 Cu, g-AlCu, c-Al 4 Cu 9 , b-Bcc) [44] can imply on observing an increase in alloy ordering. The MEAM-MD simulations data are in acceptable agreement with available experimental results for the Al 67 Cu 33 liquid alloy measured at 1023 K [35] and AIMD simulations performed for the Al 60 Cu 40 liquid alloy at 1323 K [18], as position of the first peak is considered. A slightly different scenario can be perceived from the trend in intensity change of the first peak of S(q) (Fig.…”

Section: Structure and Local Atomic Arrangements: Molecular Dynamics supporting

confidence: 81%

“…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%

“…Analogous observations emerge from the analysis of total pair-correlation function of liquid Al 1-x Figure 6 Structure factor of liquid Al 1-x Cu x alloys: solid, dashed and dotted lines represent MEAM data for x equal to 30, 40 and 50 at%, respectively. Open circles and black squares-AIMD results for liquid Al 60 Cu 40 [18] and X-ray experimental data for liquid Al 67 Cu 33 alloy [35], respectively. [16] and (full squares)-experiment [35].…”

Section: Structure and Local Atomic Arrangements: Molecular Dynamics mentioning

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: Structure and Local Atomic Arrangements: Molecular Dynamics supporting

confidence: 81%

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Section: Structure and Local Atomic Arrangements: Molecular Dynamics mentioning

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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“…Pre-peaks, indicating some degree of medium-range order (MRO), have been observed previously in experimental [15][16][17][18][19] and theoretical 18,20,21 studies of metallic glasses and liquids. However, reports of MRO in metal-metal liquids are rare, 22,23 found primarily in metal-metalloid binary 24,25 and Al-based binary and ternary 17,26,27 alloys. In this letter, we present the results from in-situ high-energy synchrotron X-ray diffraction studies of equilibrium and supercooled Zr 80 Pt 20 liquids (eutectic composition) using the Beamline Electrostatic Levitation (BESL) 28 technique.…”

Section: Introductionmentioning

confidence: 99%

Short- and medium-range order in Zr80Pt20liquids

Mauro¹,

Wessels

Bendert³

et al. 2011

Phys. Rev. B

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The atomic structures in equilibrium and supercooled liquids of Zr 80 Pt 20 were determined as a function of temperature by in-situ high-energy synchrotron diffraction studies of the levitated liquids (containerless processing) using the beamline electrostatic levitation (BESL) technique. The presence of a pronounced pre-peak at q ~ 1.7 Å -1 in the static structure factor indicates medium range order (MRO) in the liquid. The position and intensity of the pre-peak remain constant with cooling, indicating that the MRO is already present in the liquid above its melting temperature. An analysis of the liquid atomic structures obtained using the Reverse Monte Carlo (RMC) method utilizing both the structure factor, S(q), from x-ray diffraction experiments and the partial pair-correlation functions from ab initio molecular dynamics (MD) simulations show that the pre-peak arises from a Pt-Pt correlation that can be indentified with icosahedral short-range order around the Pt atoms. The local atomic ordering is dominated by icosahedral-like structures, raising the nucleation barrier between the liquid and these phases, thus assisting glass formation.

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“…Intermetallic aluminides of transition metals such as nickel exhibit advantageous properties like high tensile strength, low density and corrosion resistance at high temperature [1][2] . Therefore these materials can be investigated for their possible use as high-temperature structural materials.…”

Section: Introductionmentioning

confidence: 99%

Potentiostatic Electrochemical Preparation and Characterisation of Aluminium Containing Nickel Selenide

Gohar¹,

Pathak²

2013

Orient. J. Chem

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The wide range of properties exhibited by Al based alloy makes them suitable for different applications. Aluminium containing nickel Selenide ternary alloy possess considerable corrosion resistance as compared to their pure metal counterparts. The objective of the present work has been focused on the preparation and characterisation of its thin film. Alloying with Aluminium improve the oxidation resistance and increases the heat conductivity of the alloy. There is always a high demand for plating Al and its alloys in automotive and aerospace products, house-hold goods, and artificial jewellery etc,. The morphological and the structural studies of the electrodeposited thin film were determined by Scanning Electron Microscope (SEM) images and X-Ray Diffraction Pattern (XRD) while elemental composition has been done by Energy Dispersive X-Ray Spectroscopy (EDAX analysis).

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Local structure in liquid binary Al–Cu and Al–Ni alloys

Cited by 85 publications

References 19 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

Short- and medium-range order in Zr80Pt20liquids

Potentiostatic Electrochemical Preparation and Characterisation of Aluminium Containing Nickel Selenide

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