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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20504 - Ceramics

Projekt

<a href="/cs/project/LTT20001" target="_blank" >LTT20001: Povrchy silikátových skel; charakterizace, struktura a modifikace. Spolupráce s Centrem excelence FunGlass.</a><br>

Návaznosti

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

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Ceramics-Silikáty

ISSN

0862-5468

e-ISSN

1804-5847

Svazek periodika

66

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

11

Strana od-do

43-53

Kód UT WoS článku

000773365600001

EID výsledku v databázi Scopus

—