Systematic Mapping of Icosahedral Short-Range Order in a Melt-Spun<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>Zr</mml:mi><mml:mn>36</mml:mn></mml:msub><mml:msub><mml:mi>Cu</mml:mi><mml:mn>64</mml:mn></mml:msub></mml:math>Metallic Glass

Liu, Amelia C. Y.; Neish, M. J.; Stokol, G.; Buckley, Genevieve; Smillie, Lachlan; Jonge, Martin D. de; Ott, Ryan T.; Kramer, Matt; Bourgeois, Laure

doi:10.1103/physrevlett.110.205505

Cited by 96 publications

(74 citation statements)

References 27 publications

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“…We can see that the network mainly consists of bicap sharing connection and this type of connection should be a key to understand the medium-range order in metallic glasses. It is consistent with the recent experimental observation [12] by the scanning electron nanodiffraction that suggests a face sharing or bicap sharing model of the icosahedral medium-range order in a Zr36Cu64 glass. …”

Section: Geometrical Feature Of Icosahedral Networksupporting

confidence: 92%

“…The early works of computer simulation have shown that the icosahedral order would exist in both liquid and glassy phases [3,4]. After the discovery of good metallic glass-formers [5,6], experimental observations [7][8][9][10][11][12] has reported that the icosahedral short-range order does exist in metallic glasses and that some medium-range order may also exist beyond the icosahedral short-range order. However, it was little known how the icosahedral short-range order is arranged and extended to form a medium-range order in glassy phases.…”

Section: Introductionmentioning

confidence: 99%

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Dynamics and Geometry of Icosahedral Order in Liquid and Glassy Phases of Metallic Glasses

Shimono

Onodera

2015

Metals

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Abstract:The geometrical properties of the icosahedral ordered structure formed in liquid and glassy phases of metallic glasses are investigated by using molecular dynamics simulations. We investigate the Zr-Cu alloy system as well as a simple model for binary alloys, in which we can change the atomic size ratio between alloying components. In both cases, we found the same nature of icosahedral order in liquid and glassy phases. The icosahedral clusters are observed in liquid phases as well as in glassy phases. As the temperature approaches to the glass transition point Tg, the density of the clusters rapidly grows and the icosahedral clusters begin to connect to each other and form a medium-range network structure. By investigating the geometry of connection between clusters in the icosahedral network, we found that the dominant connecting pattern is the one sharing seven atoms which forms a pentagonal bicap with five-fold symmetry. From a geometrical point of view, we can understand the mechanism of the formation and growth of the icosahedral order by using the Regge calculus, which is originally employed to formulate a theory of gravity. The Regge calculus tells us that the distortion energy of the pentagonal bicap could be decreased by introducing an atomic size difference between alloying elements and that the icosahedral network would be stabilized by a considerably large atomic size difference.

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Section: Geometrical Feature Of Icosahedral Networksupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Dynamics and Geometry of Icosahedral Order in Liquid and Glassy Phases of Metallic Glasses

Shimono

Onodera

2015

Metals

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“…Many types of building blocks in the amorphous structure of different BMGs have been found from experimental structural characterization (e.g. X-ray diffraction or neutron scattering) [184][185][186] and molecular simulations [16,182]. For example, icosahedra cluster, which has a high packing efficient or density comparable with face centered cubic (fcc) or hexagonal close-packed (hcp) structure but is not accepted in crystalline symmetry, usually prevails in some BMGs [182,187], while the main local SRO unit is the tri-capped trigonal prism for some Fe-based or Ni-based metallic glasses [16,188] (e.g.…”

Section: Composition and Structurementioning

confidence: 99%

The fracture of bulk metallic glasses

Sun

Wang

2015

Progress in Materials Science

449

127

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“…11 Indeed, such local order in MGs/liquids has been extensively documented in the past couple of decades in numerous experimental studies using X-ray/neutron scattering and nanobeam electron diffraction, 12,39,[91][92][93] as well as computer simulations employing ab initio or empirical interatomic interaction potentials. 10, 25, 30-32, 52, 63-69, 94, 95 However, there has also been recent claims of hidden crystal-like topological order in MGs 36-39, 96, 97 in addition to colloidal disordered materials.…”

Section: Introductionmentioning

confidence: 99%

Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids

Ding

2017

npj Comput Mater

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This article presents an overview of three challenging issues that are currently being debated in the community researching on the evolution of amorphous structures in metallic glasses and their parent supercooled liquids. Our emphasis is on the valuable insights acquired in recent computational analyses that have supplemented experimental investigations. The first idea is to use the local structural order developed, and in particular its evolution during undercooling, as a signature indicator to rationalize the experimentally observed temperature-dependence of viscosity, hence suggesting a possible structural origin of liquid fragility. The second issue concerns with the claim that the average nearest-neighbor distance in metallic melts contracts rather than expands upon heating, concurrent with a reduced coordination number. This postulate is, however, based on the shift of the first peak maximum in the pair distribution function and an average bond length determined from nearest neighbors designated using a distance cutoff. These can instead be a result of increasing skewness of the broad first peak, upon thermally exacerbated asymmetric distribution of neighboring atoms activated to shorter and longer distances under the anharmonic interatomic interaction potential. The third topic deals with crystal-like peak positions in the pair distribution function of metallic glasses. These peak locations can be explained using various connection schemes of coordination polyhedra, and found to be present already in high-temperature liquids without hidden crystal order. We also present an outlook to invite more in-depth computational research to fully settle these issues in future, and to establish more robust structure-property relations in amorphous alloys.npj Computational Materials (2017) 3:9 ;

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Systematic Mapping of Icosahedral Short-Range Order in a Melt-SpunZr36Cu64Metallic Glass

Cited by 96 publications

References 27 publications

Dynamics and Geometry of Icosahedral Order in Liquid and Glassy Phases of Metallic Glasses

Dynamics and Geometry of Icosahedral Order in Liquid and Glassy Phases of Metallic Glasses

The fracture of bulk metallic glasses

Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids

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