Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study

被引：67

作者：

Bouhadja, M. ^{[1
]}

Jakse, N. ^{[1
]}

Pasturel, A. ^{[1
]}

机构：

[1] Grenoble INP, Lab Sci & Ingn Mat & Proc SIMAP, UMR CNRS 5266, F-38402 St Martin Dheres, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 22期

关键词：

NON-BRIDGING OXYGEN; GLASS-TRANSITION; COMPUTER-SIMULATION; ATOMIC-STRUCTURE; FORCE-FIELDS; LIQUIDS; SILICATE; ALUMINUM; TEMPERATURE; RELAXATION;

D O I：

10.1063/1.4809523

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 structural and dynamic properties of calcium aluminosilicate (CaO-Al2O3)(1-x)(SiO2)(x) melts with low silica content, namely, along the concentration ratio R = 1 are studied by classical molecular dynamics. An empirical potential has been developed here on the basis of our previous ab initio molecular dynamics. The new potential gives a description of the structural as well as the dynamics with a good accuracy. The self-intermediate scattering function and associated a-relaxation times are analyzed within the mode-coupling theory. Our results indicate a decrease of the fragility whose structural origin is a reduction of the number of fivefold coordinated Al atoms and non-bridging oxygen. (C) 2013 AIP Publishing LLC.

引用

页数：10

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