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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Structure of fluorochlorozirconate glasses using molecular dynamics
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Structure of fluorochlorozirconate glasses using molecular dynamics

机译：氟氯锆酸盐玻璃的分子动力学结构

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摘要

The structure of fluorochlorozirconate glass with composition Zr0.55Ba0.20La0.05Na0.20F2.95-xClx with 0 <= x <=, 0.9, i.e., up to similar to 30% chlorine anions, has been simulated using molecular dynamics methods applied to a unit cell comprising 790 ions. The structure comprises a network of (mainly) corner and edge-linked ZrF8-pClp, ZrF7-qClq and LaF7-rClr polyhedra with sodium, barium and additional chlorine ions occupying irregular positions in space between the polyhedra. For chlorine concentrations above about 15%, the number of chlorine ions occupying corner bridging positions increases markedly which is expected to reduce the glass temperature. For chlorine concentrations greater than about 20%, the spatial distribution of ions is not uniform and clustering into zirconium rich and sodium, barium and chlorine rich regions occurs. The possibility that this phenomenon may be a precursor to the observed precipitation of barium chloride crystals just above the glass temperature is discussed. (c) 2006 Elsevier B.V. All rights reserved.
机译：使用分子动力学方法模拟了Zr0.55Ba0.20La0.05Na0.20F2.95-xClx组成为0 <= x <= 0.9（即高达约30％的氯阴离子）的氟氯锆酸盐玻璃的结构。包含790个离子的晶胞。该结构包括（主要）角和边缘连接的ZrF8-pClp，ZrF7-qClq和LaF7-rClr多面体网络，钠，钡和其他氯离子在多面体之间的空间中占据不规则位置。对于高于约15％的氯浓度，占据角落桥接位置的氯离子的数量显着增加，这有望降低玻璃温度。对于大于约20％的氯浓度，离子的空间分布不均匀，并且聚集到富锆区域以及钠，钡和氯富集区域。讨论了这种现象可能是所观察到的氯化钡晶体刚好在玻璃温度以上沉淀的先兆的可能性。 （c）2006 Elsevier B.V.保留所有权利。

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