Skupinová konektivita v binárních křemičitých sklech: kvasichemický přístup a simulace molekulové dynamiky

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F08%3A00020000" target="_blank" >RIV/60461373:22310/08:00020000 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Group connectivity in binary silicate glasses: a quasi-chemical approach and MD simulation

Popis výsledku v původním jazyce

The medium-range order of molecular dynamics (MD) simulated binary alkali silicate glass with 5, 10, 15, 20, 25, and 33.3 mol% of Na2O is studied in terms of the connectivity groups Qn;a1; ...; an , where n stands for the number of bridging oxygen atoms,and a1, . . .,an indicate the type of the connected Qn units. MD structure significantly deviates from the random connectivity model. The deviations were quantified by means of the quasi-chemical approach. The interchange energy between Q3 and Q4 unitswas found to be negative, indicating preferential formation of Q3?Q4 connections. This means that no tendency to phase separation was observed. Although alkali cations were apparently non-homogeneously distributed in space, regions abounding in Q3?Q3 andQ4?Q4 connections were not formed. It was suggested that grouping of alkali cations can be also mediated by the Q4, 4433 groups.

Název v anglickém jazyce

Group connectivity in binary silicate glasses: a quasi-chemical approach and MD simulation

Popis výsledku anglicky

The medium-range order of molecular dynamics (MD) simulated binary alkali silicate glass with 5, 10, 15, 20, 25, and 33.3 mol% of Na2O is studied in terms of the connectivity groups Qn;a1; ...; an , where n stands for the number of bridging oxygen atoms,and a1, . . .,an indicate the type of the connected Qn units. MD structure significantly deviates from the random connectivity model. The deviations were quantified by means of the quasi-chemical approach. The interchange energy between Q3 and Q4 unitswas found to be negative, indicating preferential formation of Q3?Q4 connections. This means that no tendency to phase separation was observed. Although alkali cations were apparently non-homogeneously distributed in space, regions abounding in Q3?Q3 andQ4?Q4 connections were not formed. It was suggested that grouping of alkali cations can be also mediated by the Q4, 4433 groups.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

JH - Keramika, žáruvzdorné materiály a skla

OECD FORD obor

—

Projekt

<a href="/cs/project/GA104%2F06%2F0202" target="_blank" >GA104/06/0202: Změny struktury a vlastností povrchu silikátových skel ozářených elektrony</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Journal of Non-crystalline Solids

ISSN

0022-3093

e-ISSN

—

Svazek periodika

354

Číslo periodika v rámci svazku

2-9

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

—

Kód UT WoS článku

000252860800013

EID výsledku v databázi Scopus

—