MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F09%3A00021524" target="_blank" >RIV/60461373:22310/09:00021524 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses

Original language description

The ab-initio molecular dynamics (MD) calculations of the yttrium aluminate and lanthanum aluminate binary systems 23R2O3?77Al2O3 (R = Y, La) were performed with help of the Vienna ab-initio simulation package VASP. Both the R-O equilibrium distances andR/O and Al/O coordination numbers calculated from the partial pair radial distribution functions (PP RDF) obtained for MD simulated glass at the temperature of 300 K are in a reasonably good agreement with the published neutron diffraction and X-ray diffraction studies. The structural differences between glasses studied by MD calculation were attributed to the higher network modifying activity of the lanthanum oxide which comes from the higher electropositivity and bigger ionic radius of lanthanum in comparison with yttrium.

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

JH - Ceramics, fire-proof materials and glass

OECD FORD branch

—

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

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

—

Volume of the periodical

53

Issue of the periodical within the volume

1

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

3

Pages from-to

—

UT code for WoS article

000259225500001

EID of the result in the Scopus database

—