Experimental and MD simulations study of CaO-ZrO2-SiO2 glasses

被引：13

作者：

Barbieri, L

Cannillo, V

Leonelli, C

Montorsi, M

Mustarelli, P

Siligardi, C

机构：

[1] Univ Modena & Reggio Emilia, Dipartimento Ingen Mat & Ambiente, I-41100 Modena, Italy

[2] Univ Pavia, INFM, Dipartimento Chim Fis, I-27100 Pavia, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 27期

关键词：

D O I：

10.1021/jp022551c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Glasses belonging to the CaO-ZrO2-SiO2 ternary system were prepared by melting raw materials at 1600 degreesC. Several properties of the glassy materials, such as density and thermal behavior, were experimentally determined, and the results were interpreted by comparison with the structural information derived from molecular dynamics simulations and from Si-29-MAS NMR. A detailed analysis of the short- and intermediate-range structure was performed to define the role played by the different atoms present in the glass formulation and to correlate the structural modifications to the macroscopic properties of this class of glasses.

引用

页码：6519 / 6525

页数：7

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