Icosahedral binary clusters of glass-forming Lennard–Jones binary alloy

Iwamatsu, Masao

doi:10.1016/j.msea.2006.02.257

Cited by 6 publications

(3 citation statements)

References 24 publications

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“…Various structural probes have been used to characterize structural order in molecular systems including common neighbor analysis, Voronoi tesselations, and orientational bond-order parameters. − The method that has been used most extensively for determining local and extended orientational symmetry in condensed phases is the bond-orientational analysis formulated by Steinhart et al In this model, a set of spherical harmonics is associated with each of the near neighbors of a central atom. Neighbors (or “bonds”) are defined as having a distance from the central atom that is within the first peak in the radial distribution function.…”

Section: Discussionmentioning

confidence: 99%

Simulations of Laser-Induced Glass Formation in Ag−Cu Nanoparticles

Vardeman

Gezelter

2008

J. Phys. Chem. C

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Using molecular dynamics simulations, we have simulated the rapid cooling experienced by bimetallic nanoparticles following laser excitation at the plasmon resonance and find evidence that glassy beads, specifically Ag-Cu bimetallic particles at the eutectic composition (60% Ag, 40% Cu), can be formed during these experiments. The bimetallic nanoparticles are embedded in an implicit solvent with a viscosity tuned to yield cooling curves that match the experimental cooling behavior as closely as possible. Because the nanoparticles have a large surface-to-volume ratio, experimentally realistic cooling rates are accessible via relatively short simulations. The presence of glassy structural features was verified using bond orientational order parameters that are sensitive to the formation of local icosahedral ordering in condensed phases. As the particles cool from the liquid droplet state into glassy beads, a silver-rich monolayer develops on the outer surface and local icosahedra can develop around the silver atoms in this monolayer. However, we observe a strong preference for the local icosahedral ordering around the copper atoms in the particles. As the particles cool, these local icosahedral structures grow to include a larger fraction of the atoms in the nanoparticle, eventually leading to a glassy nanosphere.

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Section: Discussionmentioning

confidence: 99%

Simulations of Laser-Induced Glass Formation in Ag−Cu Nanoparticles

Vardeman

Gezelter

2008

J. Phys. Chem. C

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“…However, non-icosahedral SRO such as bcc-like SRO and poly-tetrahedral SRO has also been reported [7,8]. Recently, computer simulation of a Lennard-Jones liquid also shows that an icosahedral cluster may not be a necessary but a sufficient condition for the liquidglass transition [9].…”

Section: Introductionmentioning

confidence: 99%

Signature of Al₁₁Sm₃fragments in undercooled Al₉₀Sm₁₀liquid fromab initiomolecular dynamics simulations

Fang

Wang

Yao

et al. 2011

J. Phys.: Condens. Matter

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An ab initio molecular dynamics (MD) simulation is performed to investigate the structural evolution in Al(90)Sm(10) liquid from 1500 to 900 K. Development of Al(11)Sm(3) local order upon rapid cooling is suggested by the Honeycutt-Anderson (HA) index analysis and the appearance of a predominant Sm-Sm-Sm bond angle around 90° when the liquid approaches the melting point (∼920 K). Direct structural evidence of Al(11)Sm(3) fragments at 900 K is obtained using an atomic cluster alignment method developed recently. Meanwhile, development of strong icosahedral short range order (ISRO) and a non-negligible amount of fcc-type clusters around Al in the system are also observed. These results suggest that fcc Al and Al(11)Sm(3) crystalline phases would compete strongly with the formation of an amorphous phase that exhibits ISRO in the diffusionless solidification limit upon rapid quenching.

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“…While considerable work has been done on homogeneous clusters, considerably less effort has been devoted to the details of nonhomogeneous clusters. Binary clusterscontaining two types of particlehave received some attention, ,− but the general level of understanding is still well behind that of the homogeneous clusters, since the parameter space is so large. However, since fullerenes can be generated in a wide variety of sizes, this seems to be a natural area in which mixed clusters with components of different sizes can be investigated experimentally.…”

Section: Introductionmentioning

confidence: 99%