Medium range order and configurational entropy of vitreous silica

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F18%3A43917258" target="_blank" >RIV/60461373:22310/18:43917258 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.13036/17533562.59.1.007" target="_blank" >http://dx.doi.org/10.13036/17533562.59.1.007</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.13036/17533562.59.1.007" target="_blank" >10.13036/17533562.59.1.007</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Medium range order and configurational entropy of vitreous silica

Popis výsledku v původním jazyce

Two potential sets and three thermodynamic regimes were utilized in molecular dynamics simulations in the preparation of the corresponding structures of vitreous silica. Medium range order characterized by means of basic ring distributions is robust to both thermodynamic conditions and/or potentials sets. A strong correlation between topology and geometry is demonstrated; the correlation is much stronger for simple clusters/small rings. Configurational entropy was evaluated by the ideal mixing of the structural units of the decomposed silica network. Entropy responds to alterations in the heating/cooling rates and its behaviour yields an excellent agreement with the experimental specific heat capacity drops observed at the glass transition. It is suggested the glass transition of the simulated glass should be identified with the change of entropy and not with a change of enthalpy as is conventionally done.

Název v anglickém jazyce

Medium range order and configurational entropy of vitreous silica

Popis výsledku anglicky

Two potential sets and three thermodynamic regimes were utilized in molecular dynamics simulations in the preparation of the corresponding structures of vitreous silica. Medium range order characterized by means of basic ring distributions is robust to both thermodynamic conditions and/or potentials sets. A strong correlation between topology and geometry is demonstrated; the correlation is much stronger for simple clusters/small rings. Configurational entropy was evaluated by the ideal mixing of the structural units of the decomposed silica network. Entropy responds to alterations in the heating/cooling rates and its behaviour yields an excellent agreement with the experimental specific heat capacity drops observed at the glass transition. It is suggested the glass transition of the simulated glass should be identified with the change of entropy and not with a change of enthalpy as is conventionally done.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20504 - Ceramics

Projekt

<a href="/cs/project/GA15-12580S" target="_blank" >GA15-12580S: Silikátová skla modifikovaná elektronovým svazkem</a><br>

Návaznosti

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

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Physics and Chemistry of Glasses - European Journal of Glass Science and Technology Part B

ISSN

1753-3562

e-ISSN

—

Svazek periodika

59

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

27-33

Kód UT WoS článku

000427329400003

EID výsledku v databázi Scopus

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