Experimental and molecular dynamics analyses of the replacement of K₂O by SrO on the structural, thermal, and spectroscopic properties of K₂O-SrO-B₂O₃ glasses

IF 5.1 2区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Ceramics International Pub Date : 2025-04-01 DOI:10.1016/j.ceramint.2024.12.524

N.F. Dantas, F.W.S. Rodrigues, M.N. Queiroz, F. Pedrochi, A. Steimacher

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引用次数: 0

Abstract

In this work, a series of borate glasses with the composition (40-x)K₂O-xSrO-60B₂O₃ (BKSr), with x = 10, 20 and 30 mol% were synthesized by melt-quenching technique, and their structural, thermal and spectroscopic properties, along with a molecular dynamics study, were discussed as a function of the replacement of K₂O with SrO. The amorphous nature of all samples was confirmed by X-Ray Diffraction (XRD) and the physical properties such as density and molar volume indicated that the replacement promotes a greater packing and polymerization of the glass network. Fourier-Transform Infrared (FTIR) analysis revealed the structural changes in glass network as a function of SrO content, indicating BO₃ conversion into BO₄ units, which were confirmed by tetracoordinated boron fraction (N₄). Based on the absorption coefficients, the glasses were found to exhibit broad transparency across the UV to NIR regions (350–2500 nm). Molecular dynamics simulations were employed to obtain information about the glass microstructure and to compare it with experimental data. The results indicate that all glasses presented good properties to be applied in optical devices.

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用SrO取代K₂O的实验和分子动力学分析对K₂O-SrO- b₂O₃玻璃的结构、热学和光谱性质的影响

本文采用熔体猝灭技术合成了一种成分为（40-x）K2O- xsro - 60b2o3 （BKSr）、x = 10、20和30 mol%的硼酸盐玻璃，并讨论了其结构、热性能和光谱性能，以及SrO取代K2O的分子动力学研究。x射线衍射（XRD）证实了所有样品的非晶态性质，密度和摩尔体积等物理性质表明，置换促进了玻璃网络的更大堆积和聚合。傅里叶红外（FTIR）分析显示，玻璃网络的结构变化是SrO含量的函数，表明BO3转化为BO4单元，这是由四配位硼分数（N4）证实的。根据吸收系数，发现玻璃在紫外至近红外区域（350 - 2500nm）具有广泛的透明度。采用分子动力学模拟方法获得了玻璃微观结构的相关信息，并与实验数据进行了比较。结果表明，所有玻璃都具有良好的性能，可用于光学器件。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Ceramics International 工程技术-材料科学：硅酸盐

CiteScore

9.40

自引率

15.40%

发文量

4558

审稿时长

25 days

期刊介绍： Ceramics International covers the science of advanced ceramic materials. The journal encourages contributions that demonstrate how an understanding of the basic chemical and physical phenomena may direct materials design and stimulate ideas for new or improved processing techniques, in order to obtain materials with desired structural features and properties. Ceramics International covers oxide and non-oxide ceramics, functional glasses, glass ceramics, amorphous inorganic non-metallic materials (and their combinations with metal and organic materials), in the form of particulates, dense or porous bodies, thin/thick films and laminated, graded and composite structures. Process related topics such as ceramic-ceramic joints or joining ceramics with dissimilar materials, as well as surface finishing and conditioning are also covered. Besides traditional processing techniques, manufacturing routes of interest include innovative procedures benefiting from externally applied stresses, electromagnetic fields and energetic beams, as well as top-down and self-assembly nanotechnology approaches. In addition, the journal welcomes submissions on bio-inspired and bio-enabled materials designs, experimentally validated multi scale modelling and simulation for materials design, and the use of the most advanced chemical and physical characterization techniques of structure, properties and behaviour. Technologically relevant low-dimensional systems are a particular focus of Ceramics International. These include 0, 1 and 2-D nanomaterials (also covering CNTs, graphene and related materials, and diamond-like carbons), their nanocomposites, as well as nano-hybrids and hierarchical multifunctional nanostructures that might integrate molecular, biological and electronic components.