The structure of amorphous Na2O:ZnO:3SiO2

A. B. Rosenthal; S. H. Garofalini

doi:10.1016/S0022-3093(87)80053-4

The structure of amorphous Na₂O:ZnO:3SiO₂

A. B. Rosenthal, S. H. Garofalini

Rutgers University

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

The structure of the system Na₂O:ZnO:3SiO₂ has been studied using the molecular dynamics (MD) computer simulation technique. An empirical form of a modified Born-Mayer-Huggins (BMH) potential energy function was used to describe the interactions between atomic pairs. Calculated pair distribution functions (PDFs) and near-neighbor coordination number data from the MD simulations are in good agreement with EXAFS data. The results indicate the existence of mainly SiO₄ and ZnO₄ tetrahedra bonded at corners to form an amorphous network. However, areas of the simulated glass which were rich in ZnO were found to accommodate zinc in octahedral coordination. The local near-neighbor structure of the glass was determined to be similar to its crystal analog, disodium zincosilicate.

Original language	English
Pages (from-to)	354-362
Number of pages	9
Journal	Journal of Non-Crystalline Solids
Volume	92
Issue number	2-3
DOIs	https://doi.org/10.1016/S0022-3093(87)80053-4
Publication status	Published - Jul 1987

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Materials Chemistry

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title = "The structure of amorphous Na2O:ZnO:3SiO2",

abstract = "The structure of the system Na2O:ZnO:3SiO2 has been studied using the molecular dynamics (MD) computer simulation technique. An empirical form of a modified Born-Mayer-Huggins (BMH) potential energy function was used to describe the interactions between atomic pairs. Calculated pair distribution functions (PDFs) and near-neighbor coordination number data from the MD simulations are in good agreement with EXAFS data. The results indicate the existence of mainly SiO4 and ZnO4 tetrahedra bonded at corners to form an amorphous network. However, areas of the simulated glass which were rich in ZnO were found to accommodate zinc in octahedral coordination. The local near-neighbor structure of the glass was determined to be similar to its crystal analog, disodium zincosilicate.",

author = "Rosenthal, {A. B.} and Garofalini, {S. H.}",

note = "Funding Information: The authors wish to acknowledge support from the Department Office of Basic Energy Sciences, number DE-FGO5-84ER45078. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.",

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AU - Rosenthal, A. B.

AU - Garofalini, S. H.

N1 - Funding Information: The authors wish to acknowledge support from the Department Office of Basic Energy Sciences, number DE-FGO5-84ER45078. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.

PY - 1987/7

Y1 - 1987/7

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AB - The structure of the system Na2O:ZnO:3SiO2 has been studied using the molecular dynamics (MD) computer simulation technique. An empirical form of a modified Born-Mayer-Huggins (BMH) potential energy function was used to describe the interactions between atomic pairs. Calculated pair distribution functions (PDFs) and near-neighbor coordination number data from the MD simulations are in good agreement with EXAFS data. The results indicate the existence of mainly SiO4 and ZnO4 tetrahedra bonded at corners to form an amorphous network. However, areas of the simulated glass which were rich in ZnO were found to accommodate zinc in octahedral coordination. The local near-neighbor structure of the glass was determined to be similar to its crystal analog, disodium zincosilicate.

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