Pub Date : 2026-01-10DOI: 10.1016/j.jnoncrysol.2026.123951
Aohan Li , Zhiqiang Cheng , Ruixiang Liu , Xueye Sui , Mengmeng Wang , Zhanfeng Li
Silica aerogel (SA) holds great promise for thermal insulation, yet its performance is highly dependent on its microstructure. This study presents a facile two-step water addition strategy within the acid–base sol–gel process to precisely control the SA architecture across multiple scales. By modulating the timing of water introduction, we achieved a more homogeneous network with reduced particle aggregation, higher porosity, and improved structural integrity. The resulting SA exhibits a small particle size (16.87 ± 2.57 nm), a high specific surface area (1101.78 m²/g) and a uniform pore size distribution (avg. 15.23 nm). After thermal treatment at 800 °C, the SAF retained excellent properties: only 7.37 % linear shrinkage, 97 % mass retention, high compressive strength (0.72 MPa), and a relatively low thermal conductivity (0.052 W/(m·K)). This work establishes a robust structure–property relationship in SAs and offers a scalable synthesis route for high-performance thermal insulation materials capable of operating under extreme conditions.
{"title":"A Two-step water addition strategy for enhanced microstructure and thermal performance of silica aerogel","authors":"Aohan Li , Zhiqiang Cheng , Ruixiang Liu , Xueye Sui , Mengmeng Wang , Zhanfeng Li","doi":"10.1016/j.jnoncrysol.2026.123951","DOIUrl":"10.1016/j.jnoncrysol.2026.123951","url":null,"abstract":"<div><div>Silica aerogel (SA) holds great promise for thermal insulation, yet its performance is highly dependent on its microstructure. This study presents a facile two-step water addition strategy within the acid–base sol–gel process to precisely control the SA architecture across multiple scales. By modulating the timing of water introduction, we achieved a more homogeneous network with reduced particle aggregation, higher porosity, and improved structural integrity. The resulting SA exhibits a small particle size (16.87 ± 2.57 nm), a high specific surface area (1101.78 m²/g) and a uniform pore size distribution (avg. 15.23 nm). After thermal treatment at 800 °C, the SAF retained excellent properties: only 7.37 % linear shrinkage, 97 % mass retention, high compressive strength (0.72 MPa), and a relatively low thermal conductivity (0.052 W/(m·K)). This work establishes a robust structure–property relationship in SAs and offers a scalable synthesis route for high-performance thermal insulation materials capable of operating under extreme conditions.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"676 ","pages":"Article 123951"},"PeriodicalIF":3.5,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145980436","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-10DOI: 10.1016/j.jnoncrysol.2026.123952
Zhiqiang Wang , Fengyu Wang , Chengbo Zhao , Kai Yang , Shenghua Zhou , Liang Chen , Jianrong Qiu , Dezhi Tan
Luminescent patterning of perovskites has propelled the advancement of integrated optoelectronic applications, such as micro-LED, image sensors and photodetectors. These patterns with certain photoluminescence (PL) emission were mostly prepared independently on loading substrate surfaces where controllable PL shift of surface perovskite patterns under environmental stimuli remains challenging. This restricts the relevant optoelectronic applications such as anticounterfeiting and humidity monitoring. In this work, perovskite patterns were directly fabricated on precursor glass via femtosecond laser writing, and PL modulation, e.g., from blue to green, of the luminescent perovskite patterns was demonstrated via humidity treatment. Therein, it was proposed that humidity can promote the redistribution of perovskite ions in the pattern profile and recrystallize in accordance with the nominal halide stoichiometry of the precursor glass and exhibit certain PL emission wavelength. Interestingly, PL shift of the patterns on glass with different halide species still demonstrated the similar tendency. Experimentally, optoelectronic applications such as display and information encryption/decryption were explored. This work expanded the adjustability of micropatterns by the combination of laser direct writing and humidity treatment, which would advance the optoelectronic applications.
{"title":"Humidity-enabled photoluminescence resetting of the femtosecond laser-written perovskite patterns on glass","authors":"Zhiqiang Wang , Fengyu Wang , Chengbo Zhao , Kai Yang , Shenghua Zhou , Liang Chen , Jianrong Qiu , Dezhi Tan","doi":"10.1016/j.jnoncrysol.2026.123952","DOIUrl":"10.1016/j.jnoncrysol.2026.123952","url":null,"abstract":"<div><div>Luminescent patterning of perovskites has propelled the advancement of integrated optoelectronic applications, such as micro-LED, image sensors and photodetectors. These patterns with certain photoluminescence (PL) emission were mostly prepared independently on loading substrate surfaces where controllable PL shift of surface perovskite patterns under environmental stimuli remains challenging. This restricts the relevant optoelectronic applications such as anticounterfeiting and humidity monitoring. In this work, perovskite patterns were directly fabricated on precursor glass via femtosecond laser writing, and PL modulation, e.g., from blue to green, of the luminescent perovskite patterns was demonstrated via humidity treatment. Therein, it was proposed that humidity can promote the redistribution of perovskite ions in the pattern profile and recrystallize in accordance with the nominal halide stoichiometry of the precursor glass and exhibit certain PL emission wavelength. Interestingly, PL shift of the patterns on glass with different halide species still demonstrated the similar tendency. Experimentally, optoelectronic applications such as display and information encryption/decryption were explored. This work expanded the adjustability of micropatterns by the combination of laser direct writing and humidity treatment, which would advance the optoelectronic applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"676 ","pages":"Article 123952"},"PeriodicalIF":3.5,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.jnoncrysol.2025.123940
Yichong Chen , Minghui Shen , Xin Li , Chongyun Shao , Fan Wang , Qi Chen , Lei Zhang , Meng Wang , Chunlei Yu , Weifang Zheng , Lili Hu
The metallic cladding of spent nuclear fuel rods in nuclear power plants can be safely and efficiently cut using fiber lasers. Therefore, it is of great importance to develop silica fibers capable of transmitting high-power laser in high-radiation environments. However, inherent hydroxyl (OH) and chlorine (Cl) impurities in silica fibers adversely affect their radiation resistance. To fabricate silica fibers with high radiation resistance, this study prepared a series of glass samples with varying Cl/OH content using the Vapor Axial Deposition (VAD) method. The effects of radiation on the optical properties of the samples with different impurity concentrations, along with the underlying mechanisms, were investigated using absorption spectroscopy, photoluminescence spectroscopy, electron paramagnetic resonance (EPR), and photothermal absorption microscopy. Passive delivery fibers with a core diameter of 100 μm were fabricated using the rod-in-tube method. The influence of OH and Cl impurities on the fiber attenuation, laser delivery performance, and temperature rise coefficient was studied. The results indicate that the radiation resistance of medium-OH, Cl-free fibers is far superior to that of low-OH, high-Cl fibers. This research provides a reference for applying high power laser technology in high-radiation scenarios.
{"title":"High-power laser delivery in nuclear environment using radiation-hardened fibers via controlled chlorine and hydroxyl content","authors":"Yichong Chen , Minghui Shen , Xin Li , Chongyun Shao , Fan Wang , Qi Chen , Lei Zhang , Meng Wang , Chunlei Yu , Weifang Zheng , Lili Hu","doi":"10.1016/j.jnoncrysol.2025.123940","DOIUrl":"10.1016/j.jnoncrysol.2025.123940","url":null,"abstract":"<div><div>The metallic cladding of spent nuclear fuel rods in nuclear power plants can be safely and efficiently cut using fiber lasers. Therefore, it is of great importance to develop silica fibers capable of transmitting high-power laser in high-radiation environments. However, inherent hydroxyl (OH) and chlorine (Cl) impurities in silica fibers adversely affect their radiation resistance. To fabricate silica fibers with high radiation resistance, this study prepared a series of glass samples with varying Cl/OH content using the Vapor Axial Deposition (VAD) method. The effects of radiation on the optical properties of the samples with different impurity concentrations, along with the underlying mechanisms, were investigated using absorption spectroscopy, photoluminescence spectroscopy, electron paramagnetic resonance (EPR), and photothermal absorption microscopy. Passive delivery fibers with a core diameter of 100 μm were fabricated using the rod-in-tube method. The influence of OH and Cl impurities on the fiber attenuation, laser delivery performance, and temperature rise coefficient was studied. The results indicate that the radiation resistance of medium-OH, Cl-free fibers is far superior to that of low-OH, high-Cl fibers. This research provides a reference for applying high power laser technology in high-radiation scenarios.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"675 ","pages":"Article 123940"},"PeriodicalIF":3.5,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.jnoncrysol.2025.123941
Qiuping Ren , Dashuang Ding , Leilei Ma , Shaoqian Zhang , Yuqi Jin
Silver nanostructures formed in photo-thermo-refractive (PTR) glass hosts exhibit unique optical properties with promising applications, but questions remain about their evolution. Here, we investigate Ag species in PTR glasses with varying Br content after UV exposure and heat treatment using UV−Vis absorption, photoluminescence (PL) spectra, and PL decay curves. The results suggest that Br doping enhances the mobility of Ag species and stabilizes Ag molecular clusters (MCs) via Ag–Br coordination. Moreover, the transformation from green emitting Ag MCs to non-luminescent nanoparticles is governed by distinct thermal thresholds and is accelerated by Br incorporation. In Br-free samples, the red emitting Ag MCs remain thermally stable, whereas Br facilitates the formation of AgBr, suppressing the red emitting component via nonradiative recombination. Simulations based on Mie theory further demonstrate the influence of Ag core size and AgBr shell thickness on the surface plasmon resonance behavior, consistent with experiments.
{"title":"Bromine-mediated evolution and luminescence quenching of silver species in photo-thermo-refractive glasses","authors":"Qiuping Ren , Dashuang Ding , Leilei Ma , Shaoqian Zhang , Yuqi Jin","doi":"10.1016/j.jnoncrysol.2025.123941","DOIUrl":"10.1016/j.jnoncrysol.2025.123941","url":null,"abstract":"<div><div>Silver nanostructures formed in photo-thermo-refractive (PTR) glass hosts exhibit unique optical properties with promising applications, but questions remain about their evolution. Here, we investigate Ag species in PTR glasses with varying Br content after UV exposure and heat treatment using UV−Vis absorption, photoluminescence (PL) spectra, and PL decay curves. The results suggest that Br doping enhances the mobility of Ag species and stabilizes Ag molecular clusters (MCs) via Ag–Br coordination. Moreover, the transformation from green emitting Ag MCs to non-luminescent nanoparticles is governed by distinct thermal thresholds and is accelerated by Br incorporation. In Br-free samples, the red emitting Ag MCs remain thermally stable, whereas Br facilitates the formation of AgBr, suppressing the red emitting component via nonradiative recombination. Simulations based on Mie theory further demonstrate the influence of Ag core size and AgBr shell thickness on the surface plasmon resonance behavior, consistent with experiments.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"675 ","pages":"Article 123941"},"PeriodicalIF":3.5,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928140","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-05DOI: 10.1016/j.jnoncrysol.2025.123937
Yajiao Zhang , Jingping Yan , Boyuan Li , Feimei Wang , Jiawei Liu , Fangling Jiang , Dongbing He , Lu Deng , Lili Hu
Photo-thermo-refractive (PTR) glass is widely used in optics due to its controllable refractive index change, yet its formation process remains poorly understood. In this study, molecular dynamics (MD) simulations were employed to investigate the structural evolution of PTR glass during the melt-quench process. The results reveal that two diffusion mechanisms exist and are strongly correlated with melting temperatures: diffusion of individual fluorine ions dominates at lower temperatures, whereas the cluster-mediated mechanism dominates at higher temperatures. Besides, liquid–liquid phase separation (LLPS) modifies the local composition to promote NaF crystallization process, without forming preferential nucleation sites at phase boundaries. In addition, LLPS and crystallization increase voids within the glass, potentially inducing internal stress thus influencing the orientation and fraction of crystals. This study provides atomic-scale insights into the structural evolution of PTR glass, offering new understandings on structure–property relationships in fluorine–oxide materials.
{"title":"Phase separation and crystallization in photo-thermo-refractive glass from molecular dynamics simulations","authors":"Yajiao Zhang , Jingping Yan , Boyuan Li , Feimei Wang , Jiawei Liu , Fangling Jiang , Dongbing He , Lu Deng , Lili Hu","doi":"10.1016/j.jnoncrysol.2025.123937","DOIUrl":"10.1016/j.jnoncrysol.2025.123937","url":null,"abstract":"<div><div>Photo-thermo-refractive (PTR) glass is widely used in optics due to its controllable refractive index change, yet its formation process remains poorly understood. In this study, molecular dynamics (MD) simulations were employed to investigate the structural evolution of PTR glass during the melt-quench process. The results reveal that two diffusion mechanisms exist and are strongly correlated with melting temperatures: diffusion of individual fluorine ions dominates at lower temperatures, whereas the cluster-mediated mechanism dominates at higher temperatures. Besides, liquid–liquid phase separation (LLPS) modifies the local composition to promote NaF crystallization process, without forming preferential nucleation sites at phase boundaries. In addition, LLPS and crystallization increase voids within the glass, potentially inducing internal stress thus influencing the orientation and fraction of crystals. This study provides atomic-scale insights into the structural evolution of PTR glass, offering new understandings on structure–property relationships in fluorine–oxide materials.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"675 ","pages":"Article 123937"},"PeriodicalIF":3.5,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
High-temperature dealkalization is an effective method to enhance the mechanical properties and chemical durability of float-glass surfaces; however, the structural evolution that governs mechanical strengthening remains insufficiently understood. In this study, molecular dynamics simulations were employed to investigate the relationship between surface structural evolution and hardness under varying dealkalization degrees. The results show that surface hardness increases markedly with increasing dealkalization, consistent with experimental observations. Structural analysis reveals pronounced modifications of the Si–O network, including a higher proportion of bridging oxygen, a reduction in Si–O–Si bond angles, enhanced network connectivity, and a shift toward smaller ring sizes. Although the leaching of alkali cations creates vacancies and reduces density, the reduction of free volume within the Si-rich network is identified as the dominant factor contributing to hardness enhancement. In addition, atomic-scale vacancies cannot be fully eliminated at sub-Tg temperatures, indicating that the structure retains regulatory potential. This study elucidates, at the atomic scale, how dealkalization-induced densification governs mechanical strengthening, offering insight for optimizing dealkalization processes and improving the surface properties of glass.
{"title":"Effect of high-temperature dealkalization on the surface structural evolution and mechanical properties of float glass","authors":"Tianlin Chen , Shimin Liu , Zhiyong Zhang , Jiangwei Liang , Shiqing Xu","doi":"10.1016/j.jnoncrysol.2025.123939","DOIUrl":"10.1016/j.jnoncrysol.2025.123939","url":null,"abstract":"<div><div>High-temperature dealkalization is an effective method to enhance the mechanical properties and chemical durability of float-glass surfaces; however, the structural evolution that governs mechanical strengthening remains insufficiently understood. In this study, molecular dynamics simulations were employed to investigate the relationship between surface structural evolution and hardness under varying dealkalization degrees. The results show that surface hardness increases markedly with increasing dealkalization, consistent with experimental observations. Structural analysis reveals pronounced modifications of the Si–O network, including a higher proportion of bridging oxygen, a reduction in Si–O–Si bond angles, enhanced network connectivity, and a shift toward smaller ring sizes. Although the leaching of alkali cations creates vacancies and reduces density, the reduction of free volume within the Si-rich network is identified as the dominant factor contributing to hardness enhancement. In addition, atomic-scale vacancies cannot be fully eliminated at sub-Tg temperatures, indicating that the structure retains regulatory potential. This study elucidates, at the atomic scale, how dealkalization-induced densification governs mechanical strengthening, offering insight for optimizing dealkalization processes and improving the surface properties of glass.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"675 ","pages":"Article 123939"},"PeriodicalIF":3.5,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-03DOI: 10.1016/j.jnoncrysol.2025.123932
Yufan Zhao , Jinglin You , Shixiang Wang , Jiawen Lu , Feiyan Xu , Longxing Zhang , Bilal Ghafoor , Aurélien Canizarès , Kai Tang , Liming Lu , Qingli Zhang , Songming Wan
This study systematically investigates the local structure of binary (100-x)CaO-xAl2O3 (x = 25, 31, 37, 43, 50 %mol) glasses through an integrated approach combining classical molecular dynamics (CMD) simulations, 27Al magic-angle spinning nuclear magnetic resonance (27Al MAS NMR), and Raman spectroscopy. Both experimental characterization and CMD simulations reveal that, with the increasing Al2O3 content, the glass network predominantly comprises [AlO4] tetrahedra, accompanied by minor but the increasing contributions from [AlO5] and [AlO6] species. CMD-derived angular distribution function analysis identifies clear peak separations between corner-sharing and edge-sharing species, closely matching the deconvolution of Raman spectra in mid-wavenumber range and correlating with the emergence of high-coordination Aluminum species equally observed by 27Al MAS NMR. This multi-method agreement confirmed that the structure transition from primarily corner-sharing to the increased edge-sharing connectivity. Furthermore, Gaussian deconvolution of Raman spectra in high-wavenumber range, combined with a refined Q4 calculation model, enables precise quantitative analysis of Qi species (where i = 0∼4, denotes the number of bridging oxygen in each [AlO4] tetrahedron) by effectively compensating the influence of Raman scattering cross-sections. These integrated findings offer crucial insights into the structure evolution and topological transformations in binary CaO-Al2O3 glasses, laying a theoretical foundation for the rational design and optimization of network connectivity.
本研究采用经典分子动力学（CMD）模拟、27Al幻角自旋核磁共振（27Al MAS NMR）和拉曼光谱相结合的方法，系统地研究了二元（100-x）CaO-xAl2O3 （x = 25,31,37,43,50 %mol）玻璃的局部结构。实验表征和CMD模拟均表明，随着Al2O3含量的增加，玻璃网络主要由[AlO4]四面体组成，[AlO5]和[AlO6]种类的贡献较小，但有所增加。基于ccd的角分布函数分析发现，共享角和共享边之间存在明显的峰分离，与中波数范围内拉曼光谱的反褶积密切匹配，并与27Al MAS NMR同样观察到的高配位铝的出现相关。这种多方法的一致性证实了结构从主要的角共享到增加的边共享连接的转变。此外，高波数范围内拉曼光谱的高斯反褶积，结合改进的Q4计算模型，通过有效补偿拉曼散射截面的影响，可以精确定量分析Qi物质（其中i = 0 ~ 4，表示每个[AlO4]四面体中的桥接氧的数量）。这些综合发现为二元CaO-Al2O3玻璃的结构演化和拓扑转换提供了重要的见解，为合理设计和优化网络连接奠定了理论基础。
{"title":"Quantitative analysis of binary CaO-Al2O3 glasses structure integrating experiments and simulations","authors":"Yufan Zhao , Jinglin You , Shixiang Wang , Jiawen Lu , Feiyan Xu , Longxing Zhang , Bilal Ghafoor , Aurélien Canizarès , Kai Tang , Liming Lu , Qingli Zhang , Songming Wan","doi":"10.1016/j.jnoncrysol.2025.123932","DOIUrl":"10.1016/j.jnoncrysol.2025.123932","url":null,"abstract":"<div><div>This study systematically investigates the local structure of binary (100-<em>x</em>)CaO-<em>x</em>Al<sub>2</sub>O<sub>3</sub> (<em>x</em> = 25, 31, 37, 43, 50 %mol) glasses through an integrated approach combining classical molecular dynamics (CMD) simulations, <sup>27</sup>Al magic-angle spinning nuclear magnetic resonance (<sup>27</sup>Al MAS NMR), and Raman spectroscopy. Both experimental characterization and CMD simulations reveal that, with the increasing Al<sub>2</sub>O<sub>3</sub> content, the glass network predominantly comprises [AlO<sub>4</sub>] tetrahedra, accompanied by minor but the increasing contributions from [AlO<sub>5</sub>] and [AlO<sub>6</sub>] species. CMD-derived angular distribution function analysis identifies clear peak separations between corner-sharing and edge-sharing species, closely matching the deconvolution of Raman spectra in mid-wavenumber range and correlating with the emergence of high-coordination Aluminum species equally observed by <sup>27</sup>Al MAS NMR. This multi-method agreement confirmed that the structure transition from primarily corner-sharing to the increased edge-sharing connectivity. Furthermore, Gaussian deconvolution of Raman spectra in high-wavenumber range, combined with a refined <em>Q</em><sub>4</sub> calculation model, enables precise quantitative analysis of <em>Q</em><sub>i</sub> species (where <em>i</em> = 0∼4, denotes the number of bridging oxygen in each [AlO<sub>4</sub>] tetrahedron) by effectively compensating the influence of Raman scattering cross-sections. These integrated findings offer crucial insights into the structure evolution and topological transformations in binary CaO-Al<sub>2</sub>O<sub>3</sub> glasses, laying a theoretical foundation for the rational design and optimization of network connectivity.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"675 ","pages":"Article 123932"},"PeriodicalIF":3.5,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-02DOI: 10.1016/j.jnoncrysol.2025.123936
Murat Durandurdu
The atomistic mechanisms that govern the mechanical performance of amorphous silicon–boron carbonitride (SiBCN) ceramics remain insufficiently understood, particularly regarding the role of density. Here, we employ ab initio molecular dynamics simulations to elucidate the structural evolution and mechanical response of low-density (LDA, 2.20 g/cm³) and high-density (HDA, 2.53 g/cm³) amorphous Si₂BC₃N prepared via melt–quench. The HDA phase exhibits markedly higher atomic packing and network connectivity, accompanied by a nontrivial chemical reorganization. Densification significantly enhances heteronuclear bonding—especially Si–C coordination—while suppressing C–C and Si–Si homopolar bonds. These changes yield substantial mechanical strengthening: the HDA phase exhibits a 48% increase in bulk modulus (130 GPa vs. 88 GPa), along with elevated Young’s (266 GPa) and shear (112 GPa) moduli. Our findings reveal a clear density–structure–property relationship in amorphous SiBCN, demonstrating that densification suppresses weak self-bonded motifs and promotes a robust, interconnected atomic network. This insight provides a pathway for designing high-performance amorphous SiBCN ceramics for extreme-environment applications.
{"title":"Densification-induced chemical reorganization and mechanical enhancement in amorphous Si₂BC₃N","authors":"Murat Durandurdu","doi":"10.1016/j.jnoncrysol.2025.123936","DOIUrl":"10.1016/j.jnoncrysol.2025.123936","url":null,"abstract":"<div><div>The atomistic mechanisms that govern the mechanical performance of amorphous silicon–boron carbonitride (SiBCN) ceramics remain insufficiently understood, particularly regarding the role of density. Here, we employ ab initio molecular dynamics simulations to elucidate the structural evolution and mechanical response of low-density (LDA, 2.20 g/cm³) and high-density (HDA, 2.53 g/cm³) amorphous Si₂BC₃N prepared via melt–quench. The HDA phase exhibits markedly higher atomic packing and network connectivity, accompanied by a nontrivial chemical reorganization. Densification significantly enhances heteronuclear bonding—especially Si–C coordination—while suppressing C–C and Si–Si homopolar bonds. These changes yield substantial mechanical strengthening: the HDA phase exhibits a 48% increase in bulk modulus (130 GPa vs. 88 GPa), along with elevated Young’s (266 GPa) and shear (112 GPa) moduli. Our findings reveal a clear density–structure–property relationship in amorphous SiBCN, demonstrating that densification suppresses weak self-bonded motifs and promotes a robust, interconnected atomic network. This insight provides a pathway for designing high-performance amorphous SiBCN ceramics for extreme-environment applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"675 ","pages":"Article 123936"},"PeriodicalIF":3.5,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-02DOI: 10.1016/j.jnoncrysol.2025.123938
Bo Zhang , Rui Zhang , Ting-an Zhang , Zhihe Dou , Shuojia Song , Qin Wang
To ensure the smooth operation of electric furnace smelting for vanadium-titanium magnetite and enhance smelting efficiency. This study prepared water-quenched glassy slags with the composition 50TiO2-(25–0.67x)SiO2-xAl2O3–12MgO-(12.5–0.33x)CaO-0.5V2O5 (x = 9, 12, 15, and 18 wt%) and investigated the effects of Al2O3 content on viscous flow behavior and structural evolution through high-temperature viscosity measurements, hot-wire method, X-ray diffraction analysis and Raman spectroscopy. When the Al₂O₃ content is below 15%, alumina acts as a network modifier. The dissociated O2⁻ ions promote gradual depolymerization of silicate tetrahedra while combining with Ti4+ to form increased [TiO4]-tetrahedra. Concurrently, Al3+ predominantly forms [AlO6]-octahedra to maintain system electroneutrality, thereby increasing the viscous activation energy and promoting titanium-spinel phase precipitation. This elevates the crystallization temperature from 1452 °C to 1473 °C. At 18% Al2O3, accumulated O2⁻ ions drive further Si-O network depolymerization. Under these conditions, Ti4+ and Al3+ preferentially function as network formers, generating more [TiO4]- and [AlO4]-tetrahedra that facilitate the structural transition from titanosilicate-dominated frameworks to titanium-aluminate architectures. This transformation induces a sharp increase in viscous activation energy, drives massive formation of Ti-Mg-Al spinel phases, and elevates the viscosity and crystallization temperature.
{"title":"Microstructure study on viscous flow and crystallization behavior of ultra-high titanium slag induced by amphoteric aluminum ions","authors":"Bo Zhang , Rui Zhang , Ting-an Zhang , Zhihe Dou , Shuojia Song , Qin Wang","doi":"10.1016/j.jnoncrysol.2025.123938","DOIUrl":"10.1016/j.jnoncrysol.2025.123938","url":null,"abstract":"<div><div>To ensure the smooth operation of electric furnace smelting for vanadium-titanium magnetite and enhance smelting efficiency. This study prepared water-quenched glassy slags with the composition 50TiO<sub>2</sub>-(25–0.67<em>x</em>)SiO<sub>2</sub>-<em>x</em>Al<sub>2</sub>O<sub>3</sub>–12MgO-(12.5–0.33<em>x</em>)CaO-0.5V<sub>2</sub>O<sub>5</sub> (<em>x</em> = 9, 12, 15, and 18 wt%) and investigated the effects of Al<sub>2</sub>O<sub>3</sub> content on viscous flow behavior and structural evolution through high-temperature viscosity measurements, hot-wire method, X-ray diffraction analysis and Raman spectroscopy. When the Al₂O₃ content is below 15%, alumina acts as a network modifier. The dissociated O<sup>2</sup>⁻ ions promote gradual depolymerization of silicate tetrahedra while combining with Ti<sup>4+</sup> to form increased [TiO<sub>4</sub>]-tetrahedra. Concurrently, Al<sup>3+</sup> predominantly forms [AlO<sub>6</sub>]-octahedra to maintain system electroneutrality, thereby increasing the viscous activation energy and promoting titanium-spinel phase precipitation. This elevates the crystallization temperature from 1452 °C to 1473 °C. At 18% Al<sub>2</sub>O<sub>3</sub>, accumulated O<sup>2</sup>⁻ ions drive further Si-O network depolymerization. Under these conditions, Ti<sup>4+</sup> and Al<sup>3+</sup> preferentially function as network formers, generating more [TiO<sub>4</sub>]- and [AlO<sub>4</sub>]-tetrahedra that facilitate the structural transition from titanosilicate-dominated frameworks to titanium-aluminate architectures. This transformation induces a sharp increase in viscous activation energy, drives massive formation of Ti-Mg-Al spinel phases, and elevates the viscosity and crystallization temperature.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"675 ","pages":"Article 123938"},"PeriodicalIF":3.5,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-31DOI: 10.1016/j.jnoncrysol.2025.123931
Fahriye Taşkıran , Bünyamin Öztürk , Süleyman Önder Varışlı , Sümeyra Güven-Gören , Ümit Engin Anıl , Fatih Çalışkan , Selçuk Bulut Yazan
Lithium Alumina Silicate (LAS) glass-ceramic compositions with varying P2O5 contents have been prepared by melting and quenching on a metal mold. The effects of varying P2O5 contents on the phase, structural, microstructural and thermal properties of a Lithium Aluminosilicate (LAS) glass-ceramic system were investigated. The heating microscopy and DSC analysis result showed that increasing the amount of P2O5 caused a decrease in the sintering temperature and a significant change in the crystallization temperatures was observed. The sample with the lowest P2O5 content, crystallized at 880 °C, exhibited the lowest thermal expansion value of -0.011 × 10⁻⁶/ °C. XRD analysis revealed that the main phase in all samples was virgilite (Li0.75Al0.75Si2.25O6). The absorption band intensities at 560 cm⁻¹ and 1025 cm⁻¹, corresponding to the in-plane bending and asymmetric vibration of the Si-O-Al bond associated with the precipitation of the virgilite phase during LAS glass crystallization, increase with rising P2O5 content. The FESEM investigations revealed that spherical virgilite crystallites of different sizes developed in the glassy matrix. Also, FESEM investigations revealed that the amount of P2O5 and temperature changes influenced the size of the virgilite crystallites, the amount of the virgilite phase, and the thermal properties of LAS glasses. Bulk density of samples increased with crystallization, depending on temperature and amorphous phase content.
{"title":"Investigating the effect of P2O5 content on the phase composition, microstructure, and thermal properties of lithium aluminosilicate glass-ceramics","authors":"Fahriye Taşkıran , Bünyamin Öztürk , Süleyman Önder Varışlı , Sümeyra Güven-Gören , Ümit Engin Anıl , Fatih Çalışkan , Selçuk Bulut Yazan","doi":"10.1016/j.jnoncrysol.2025.123931","DOIUrl":"10.1016/j.jnoncrysol.2025.123931","url":null,"abstract":"<div><div>Lithium Alumina Silicate (LAS) glass-ceramic compositions with varying P<sub>2</sub>O<sub>5</sub> contents have been prepared by melting and quenching on a metal mold. The effects of varying P<sub>2</sub>O<sub>5</sub> contents on the phase, structural, microstructural and thermal properties of a Lithium Aluminosilicate (LAS) glass-ceramic system were investigated. The heating microscopy and DSC analysis result showed that increasing the amount of P<sub>2</sub>O<sub>5</sub> caused a decrease in the sintering temperature and a significant change in the crystallization temperatures was observed. The sample with the lowest P<sub>2</sub>O<sub>5</sub> content, crystallized at 880 °C, exhibited the lowest thermal expansion value of -0.011 × 10⁻⁶/ °C. XRD analysis revealed that the main phase in all samples was virgilite (Li<sub>0.75</sub>Al<sub>0.75</sub>Si<sub>2.25</sub>O<sub>6</sub>). The absorption band intensities at 560 cm⁻¹ and 1025 cm⁻¹, corresponding to the in-plane bending and asymmetric vibration of the Si-O-Al bond associated with the precipitation of the virgilite phase during LAS glass crystallization, increase with rising P<sub>2</sub>O<sub>5</sub> content. The FESEM investigations revealed that spherical virgilite crystallites of different sizes developed in the glassy matrix. Also, FESEM investigations revealed that the amount of P<sub>2</sub>O<sub>5</sub> and temperature changes influenced the size of the virgilite crystallites, the amount of the virgilite phase, and the thermal properties of LAS glasses. Bulk density of samples increased with crystallization, depending on temperature and amorphous phase content.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"674 ","pages":"Article 123931"},"PeriodicalIF":3.5,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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