Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study

被引：21

作者：

Jahn, Sandro ^{[1
]}

机构：

[1] Geoforschungszentrum Potsdam, D-14473 Potsdam, Germany

来源：

AMERICAN MINERALOGIST | 2008年 / 93卷 / 10期

关键词：

Molecular dynamics simulation; Al2O3; MgO; melt; structure; viscosity; diffusion;

D O I：

10.2138/am.2008.2873

中图分类号：

P3 [地球物理学]; P59 [地球化学];

学科分类号：

0708 [地球物理学]; 070902 [地球化学];

摘要：

Refractory oxide melts of the binary system MgO-Al2O3 have been studied by molecular dynamics simulation using an advanced ionic interaction model derived from first-principles. The simulations reproduce well experimental densities, structure factors, and transport properties. Anomalous behavior of the latter was observed as a function of melt composition. The minimum in the Al self-diffusion and the respective maximum in the shear viscosity around MgAl4O7 composition are explained by structural changes in the melt.

引用

页码：1486 / 1492

页数：7

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