Origin of splitting of the second peak in the pair-distribution function for metallic glasses

Pan, Shaopeng; Qin, Jingyu; Wang, W. M.; Gu, Ting

doi:10.1103/physrevb.84.092201

Cited by 146 publications

(67 citation statements)

References 22 publications

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“…The style of connection is defined by the number of common atoms which two polyhedra have in their shells [37]. These styles include vertex-shared, edge-shared and face-shared by one to three common atoms.…”

Section: Resultsmentioning

confidence: 99%

The atomic structure of liquid Fe–C alloys

Pan

Feng

Qiao

et al. 2015

Journal of Alloys and Compounds

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Section: Resultsmentioning

confidence: 99%

The atomic structure of liquid Fe–C alloys

Pan

Feng

Qiao

et al. 2015

Journal of Alloys and Compounds

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“…Conventionally, the atomic make-up and configuration of the nearest-neighbor shell, contributing to the first peak in the PDF, constitute the SRO [19]. Meanwhile, two subpeaks of the second maximum in g(r) for amorphous materials exhibited certain correlation with the polyhedral connection, namely, MRO [68].…”

Section: Partial Pair Distribution Functionmentioning

confidence: 98%

Atomic structure of shear bands in Cu64Zr36 metallic glasses studied by molecular dynamics simulations

et al. 2015

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“…7d). 70,104 The contributions to the PDF Structural evolution in metallic glasses and supercooled liquids J Ding and E Ma intensity from the 1-atom (vertex sharing) and 3-atom connections (face sharing) are found to dominate over the 2-atom (edge sharing) and 4-atom connections. The composite effect when they overlap in g(r) leads to the splitting into two subpeaks (note that at large distances beyond the second shell, g(r) appears Gaussianlike because differences in polyhedra connections are smeared out).…”

Section: -100mentioning

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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Origin of splitting of the second peak in the pair-distribution function for metallic glasses

Cited by 146 publications

References 22 publications

The atomic structure of liquid Fe–C alloys

The atomic structure of liquid Fe–C alloys

Atomic structure of shear bands in Cu64Zr36 metallic glasses studied by molecular dynamics simulations

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

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