Anomalous structural dynamics in liquid Al80Cu20: An ab initio molecular dynamics study

Wang, William Yi; Han, Jiajia; Fang, Hua; Wang, J.; Liang, Yongfeng; Shang, Shun Li; Wang, Y.; Liu, X.J.; Kecskes, Laszlo J.; Mathaudhu, Suveen; Hui, Xidong; Liu, Z.K.

doi:10.1016/j.actamat.2015.07.001

Cited by 64 publications

(67 citation statements)

References 90 publications

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“…In the case of SD coefficient of Cu species, investigated for selected binary Al-Cu alloys and drawn in Fig. 3, the MEAM-MD simulations also give its linear change and demonstrate a very good agreement with previous AIMD simulations performed for the liquid Al 60 Cu 40 [18] and Al 80 Cu 20 alloys [16]. Such observation does not apply to experimental data by Dahlborg et al [21], whose values are substantially higher than both MEAM-MD and AIMD simulations results.…”

Section: Diffusivity: Cfm Computation Versus MD Simulationssupporting

confidence: 66%

“…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%

“…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%

“…5. Two different formalisms have been used for the thermodynamics-based computations, that is FVM [16] and Al 60 Cu 40 [18], diamonds-expt. data for pure elements [45,46], and asterisk-simulation data taken from [5].…”

Section: Diffusivity: Cfm Computation Versus MD 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%

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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 Simulationssupporting

confidence: 66%

Section: Diffusivity: Cfm Computation Versus MD Simulationscontrasting

confidence: 54%

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Section: Diffusivity: Cfm Computation Versus MD 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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X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison

et al. 2022

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Understanding the Effect of Oxygen on the Glass-Forming Ability of Zr55Cu55Al9Be9 Bulk Metallic Glass by ab initio Molecular Dynamics Simulations

Wang

Shang

You

et al. 2021

Metall Mater Trans A

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Oxygen (O) is an inevitable impurity in bulk metallic glasses (BMGs) and its influence over the glass-forming ability (GFA) of BMGs is a longstanding controversy. The present ab initio molecular dynamics (AIMD) simulations indicate that the GFA decreases upon introducing 0.78 at. pct O in the amorphous Zr 55 Cu 55 Al 9 Be 9 (at. pct), while examining the evolution of atomic configurations and kinetic properties in BMGs. This study includes a comprehensive analysis using pair correlation function (PCF), bond pair analysis (BPA), and Voronoi polyhedra construction. It is concluded that the incorporation of O leads to a decline in the closely packed icosahedral polyhedrons, where the atom O is coordinated with Be and Zr in the first nearest shell to form the O-centered clusters with enhanced ordering. Mean square displacement (MSD) analysis also shows that the trace O could induce remarkable acceleration of atomic mobility, therefore increasing crystallization tendency of the Zr 55 Cu 55 Al 9 Be 9 alloy. The present results illuminate the role of O in the metallic glass-forming process and reveal the underlying role of O in the GFA of the Zr-Cu amorphous alloys.

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Anomalous structural dynamics in liquid Al80Cu20: An ab initio molecular dynamics study

Cited by 64 publications

References 90 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

X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison

Understanding the Effect of Oxygen on the Glass-Forming Ability of Zr55Cu55Al9Be9 Bulk Metallic Glass by ab initio Molecular Dynamics Simulations

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