COMPARISON OF SILICA AND SODIUM TRISILICATE GLASS SURFACES CREATED BY MOULDING AND BREAKING-- MD SIMULATION

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F22%3A43925874" target="_blank" >RIV/60461373:22310/22:43925874 - isvavai.cz</a>

Result on the web

<a href="https://www.ceramics-silikaty.cz/index.php?page=cs_detail_doi&id=1450" target="_blank" >https://www.ceramics-silikaty.cz/index.php?page=cs_detail_doi&id=1450</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.13168/cs.2021.0051" target="_blank" >10.13168/cs.2021.0051</a>

Result language

angličtina

Original language name

COMPARISON OF SILICA AND SODIUM TRISILICATE GLASS SURFACES CREATED BY MOULDING AND BREAKING-- MD SIMULATION

Original language description

Using a classical molecular dynamics (MD) simulation, bulk SiO2 and Na2O center dot 3SiO2 glasses were prepared. Then, glassy systems with surfaces were prepared by two different methods. In the first rather traditional method, the surface of the glass was created by dividing the bulk sample by a plane and inserting a sufficiently thick vacuum layer. The system was then relaxed at elevated temperatures (up to 3000 K). This situation roughly corresponds to the glass-breaking process. In the second method, the surface was present from the beginning and was maintained by an external force field that mimics the wall of the mould. The moulded surface was again relaxed at elevated temperatures (up to 3000 K). This situation roughly corresponds to the glass forming process. The structure of the glass surface was compared with that of basic bulk glass using the radial distribution function of the Si-Si, Si-O, O-O and Na-O pairs, the coordination numbers and the number of shared edges of the SiO4 tetrahedra. When the glassy systems with surfaces were compared, the number and density curves of the atoms (Si, O, Na) or groupings (bridging and non-bridging O, Qn units) were used depending on the Z coordinate. It is clear from the comparison that the surface-moulding method generates significantly less surface defects, such as shared edges of SiO4 tetrahedra (in the case of silica glass), while giving a relatively smoother surface. In the case of the Na2O center dot 3SiO2 glass, a notable increase in the sodium cation numbers was found in the surface layer. This study is the initial part of extensive research activities on the topic of functional modifications of glass surfaces.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

20504 - Ceramics

Project

<a href="/en/project/LTT20001" target="_blank" >LTT20001: Surfaces of silicate glass; characterization, structure, and modification. Cooperation with Centre of excellence FunGlass.</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Ceramics-Silikáty

ISSN

0862-5468

e-ISSN

1804-5847

Volume of the periodical

66

Issue of the periodical within the volume

1

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

11

Pages from-to

43-53

UT code for WoS article

000773365600001

EID of the result in the Scopus database

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