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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 >Hydrogen-sodium interdiffusion in borosilicate glasses investigated from first principles
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Hydrogen-sodium interdiffusion in borosilicate glasses investigated from first principles

机译：从第一性原理研究硼硅酸盐玻璃中的氢钠互扩散

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摘要

Density functional calculations are performed to investigate the effect of hydronium-sodium interdiffusion in a sodium borosilicate glass. It is found that the substitution of the Na+ network modifiers does not alter the glass covalent network, whereas a bridging bond is systematically broken when the substitution involves Na+ ions bonded to BO4 tetrahedra. The systematic dissociation of hydronium into water and proton suggests that this chemical species probably has a short lifetime in the glass, due to the capability of anionic sites to trap the protons very strongly. The relative basicities of the sites involved are compared, and a nice correlation is found between hydroxyl bond lengths and hydrogen bond strengths present in the hydrated glass. (c) 2006 Elsevier B.V. All rights reserved.
机译：进行密度函数计算以研究氢硼酸钠-钠互扩散在硼硅酸钠玻璃中的影响。发现Na +网络改性剂的取代不会改变玻璃共价网络，而当该取代涉及结合到BO 4四面体上的Na +离子时，桥键会被系统地破坏。水合氢系统分解成水和质子表明，由于阴离子位点非常强地俘获质子，这种化学物质在玻璃中的寿命可能很短。比较了所涉及位置的相对碱性，并且在水合玻璃中存在的羟基键长度和氢键强度之间发现了很好的相关性。 （c）2006 Elsevier B.V.保留所有权利。

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