Synthesis, characterization, and molecular dynamics simulation of Na2O-CaO-SiO2-ZnO glasses

被引:80
作者
Lusvardi, G [1 ]
Malavasi, G [1 ]
Menabue, L [1 ]
Menziani, MC [1 ]
机构
[1] Univ Modena & Reggio Emilia, Dept Chem, I-41100 Modena, Italy
关键词
D O I
10.1021/jp020321s
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
The glass of composition Na2O.CaO.2SiO(2) was modified upon addition of ZnO to obtain the series of glasses Na2O.CaO.2SiO(2).xZnO (x = 0.17, 0.34, 0.68), where x = 0.68 is the experimentally determined maximum zinc content that does not produce phase separation. The glasses were investigated by means of density and thermal measurements (,(glass-transition and crystallization temperatures); moreover, the phases separated upon crystallization were identified. The results of molecular dynamics (MD) simulations combined with the analysis of the crystal structure of the main phases separated (Na2Ca(SiO3)(2) and Na2ZnSiO4) provided insights into the structural role of zinc and its effect on the short- and medium-range order of the glass structures.
引用
收藏
页码:9753 / 9760
页数:8
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