Journal of Non-crystalline Solids最新文献_第5页

Preparation and characterization of luminiscent layers of TEOS micro/nanofibers with Sm2O3 for potential usage in photodynamic therapy 用于光动力治疗的Sm2O3 TEOS微/纳米纤维发光层的制备和表征

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-17 DOI: 10.1016/j.jnoncrysol.2025.123587

Aiman Albekova, Martin Havlík Míka, Kristýna Jílková, Richard Bursa, Dominika Fink

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Fatigue resistant flexible silica aerogel for thermal sealing under force-heat coupling conditions 力-热耦合条件下热密封用抗疲劳柔性硅气凝胶

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-17 DOI: 10.1016/j.jnoncrysol.2025.123618

Yixian Wang , Xiaolei Dai , Yong Kong , Xiaodong Shen

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In-depth investigation of the effect of cooling rate on structural and dynamic properties of Cu54Hf46 alloy by molecular dynamics simulations 通过分子动力学模拟，深入研究了冷却速率对Cu54Hf46合金组织和动力学性能的影响

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-17 DOI: 10.1016/j.jnoncrysol.2025.123615

Murat Celtek

{"title":"In-depth investigation of the effect of cooling rate on structural and dynamic properties of Cu54Hf46 alloy by molecular dynamics simulations","authors":"Murat Celtek","doi":"10.1016/j.jnoncrysol.2025.123615","DOIUrl":"10.1016/j.jnoncrysol.2025.123615","url":null,"abstract":"<div><div>The atomic structure, glass formation process and diffusion mechanism of the <span><math><mrow><mi>C</mi><msub><mi>u</mi><mn>54</mn></msub><mi>H</mi><msub><mi>f</mi><mn>46</mn></msub></mrow></math></span> alloy cooled with three different cooling rates have been investigated in depth by molecular dynamics simulations using the tight-binding potential. The partial pair distribution functions/total structure factors calculated at room temperatures are in good agreement with other/experimental data. A significant increase in the ⟨0,0,12,0⟩ clusters has been observed in the 1551 bonded pairs due to the decreasing cooling rate. Most of the icosahedral-like clusters are Cu-centered clusters, indicating that Cu plays a critical role in the glass formation process. The decreasing cooling rate contributed to the development of the short/medium-range order. The diffusion fitting results have been shown that the mode-coupling theory and Vogel-Fulcher-Tammann equations are suitable to describe the change of diffusivity of Cu and Hf atoms in liquid alloy. The results showed that the decreasing cooling rate positively improved the glass formation process of the system.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"664 ","pages":"Article 123615"},"PeriodicalIF":3.2,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071768","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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Enhancing borosilicate glass vials through chemical strengthening 通过化学强化增强硼硅玻璃小瓶

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-16 DOI: 10.1016/j.jnoncrysol.2025.123596

Jihun Jung , Sung Hyun Woo , Jung Heon Lee , Hyeong-Jun Kim

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Effect of cation affinity properties of phosphorus on slag structure and phase separation in phosphorus ore smelting slags 磷的阳离子亲和性对磷矿冶炼渣中渣结构和相分离的影响

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-15 DOI: 10.1016/j.jnoncrysol.2025.123616

Zhibin Lu , Yu Wang , Jin Bai , Lingxue Kong , Huaizhu Li , Zhenxing Guo , Zongqing Bai , Wen Li

{"title":"Effect of cation affinity properties of phosphorus on slag structure and phase separation in phosphorus ore smelting slags","authors":"Zhibin Lu , Yu Wang , Jin Bai , Lingxue Kong , Huaizhu Li , Zhenxing Guo , Zongqing Bai , Wen Li","doi":"10.1016/j.jnoncrysol.2025.123616","DOIUrl":"10.1016/j.jnoncrysol.2025.123616","url":null,"abstract":"<div><div>The structural properties of phosphorus are key factors influencing the reduction reaction rate in phosphate ore smelting slags. Nevertheless, investigations regarding the structural properties of phosphorus in phosphate ore smelting slags and their migration mechanisms remain undocumented. The present study revealed that phosphorus in slags containing 3–17 wt% P<sub>2</sub>O<sub>5</sub> manifests distinct cationic affinity over the temperature range of 1100–1520 °C. This ionic selectivity drives liquid-liquid phase separation between phosphate-rich and silicate-dominated regions in the slag. Structural analysis of the NMR spectra reveals that with increasing P<sub>2</sub>O<sub>5</sub> content from 3 wt% to 17 wt%, the polymerization degree of silicate structural units rises from 0.23 to 1.35 at 1520 °C, while that of aluminum structural units decreases from 3.36 to 2.57. Meanwhile, the polymerization degree of phosphate structural units increases from 0.35 to 0.48. During cooling, phosphorus migrates from bottom slag to top slag regions, concomitant with its enrichment from the silicate phase to the phosphate phase.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"664 ","pages":"Article 123616"},"PeriodicalIF":3.2,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144067953","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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Compositional design of oxide glass with multi-target performances 多目标性能氧化玻璃的组成设计

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-13 DOI: 10.1016/j.jnoncrysol.2025.123613

Junhao Xing , Ang Qiao , Fucheng Wu , Yonggang Haung , Haizheng Tao

{"title":"Compositional design of oxide glass with multi-target performances","authors":"Junhao Xing , Ang Qiao , Fucheng Wu , Yonggang Haung , Haizheng Tao","doi":"10.1016/j.jnoncrysol.2025.123613","DOIUrl":"10.1016/j.jnoncrysol.2025.123613","url":null,"abstract":"<div><div>To address the challenges of multi-objective property optimization in oxide glass design, here we developed an interpretable machine learning framework leveraging the SciGlass database to predict glass compositions with tailored combinations of refractive index (<em>n</em>), softening temperature (<em>T</em><sub>littletons</sub>), and thermal expansion coefficient (<em>CTE</em>). Three distinct algorithms—Random Forest (RF), Linear Regression (LR), and Multilayer Perceptron (MLP)—were systematically trained to capture composition-property relationships. By defining oxide component constraints and permissible concentration ranges, the framework generated a combinatorial space containing ∼500 million potential formulations. Due to its superior predictive accuracy and robustness, the optimized RF model was selected to conduct property predictions across this extensive sample space. Through iterative filtering (<em>n</em> ≤ 1.5, <em>CTE</em><8.7 × 10⁻⁶/ °C, and <em>T</em><sub>littletons</sub> between 700–790 °C), 516,325 candidate formulations meeting stringent multi-property criteria were identified. Experimental validation of four compositionally distinct glasses confirmed the model's predictive reliability, with the maximum deviation < 5 % from theoretical property values. This methodology enables concurrent optimization of optical, thermal, and mechanical properties, significantly accelerating the development cycle of functional glasses while reducing traditional trial-and-error costs.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"664 ","pages":"Article 123613"},"PeriodicalIF":3.2,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942609","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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Engineering bioactivity and antibacterial properties in mesoporous borosilicate glass nanospheres through magnesium substitution 镁取代介孔硼硅酸盐玻璃纳米球的工程生物活性和抗菌性能

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-13 DOI: 10.1016/j.jnoncrysol.2025.123614

Cuilian Wen , Siqing Yan , Lijin Luo , Junhao Jin , Qianqian Chen , Pengcheng Wang , Xiong Li , Kai Luo , Baisheng Sa

{"title":"Engineering bioactivity and antibacterial properties in mesoporous borosilicate glass nanospheres through magnesium substitution","authors":"Cuilian Wen , Siqing Yan , Lijin Luo , Junhao Jin , Qianqian Chen , Pengcheng Wang , Xiong Li , Kai Luo , Baisheng Sa","doi":"10.1016/j.jnoncrysol.2025.123614","DOIUrl":"10.1016/j.jnoncrysol.2025.123614","url":null,"abstract":"<div><div>Mesoporous bioglasses (MBGs) have emerged as pivotal materials for bone tissue engineering due to their exceptional osteogenic properties and tunable morphology. In this study, the magnesium (Mg)-substituted mesoporous borosilicate glasses (MBSGs) with compositions of (50-<em>x</em>)SiO<sub>2</sub>–30.8CaO-10B<sub>2</sub>O<sub>3</sub>–9.2P<sub>2</sub>O<sub>5</sub>-<em>x</em>MgO (<em>x</em> = 0, 1, 5, and 10 mol.%) have been developed using a modified alkali-catalyzed sol-gel co-template method. The effects of MgO concentration on microstructure and biological properties were systematically investigated. The resulting Mg-substituted MBSGs maintained a uniform spherical morphology of ∼80 nm diameter, while demonstrating enhanced porosity and specific surface area. These structural advantages facilitated rapid hydroxyapatite formation within 3 days in simulated body fluid, confirming superior <em>in vitro</em> bioactivity. Biological evaluation revealed that the 5 mol.% MgO sample optimally promoted MG-63 osteosarcoma cell proliferation. Furthermore, antibacterial activity against <em>S. aureus</em> showed MgO concentration-dependent enhancement, achieving 99.99 % inhibition at 0.1 mg/L. <em>Ab initio</em> molecular dynamics simulations attributed the improved bioactivity to reduced network connectivity upon Mg incorporation. These findings highlight the potential of Mg-substituted MBSG nanospheres as multifunctional biomaterials combining excellent bioactivity and antibacterial properties for bone regeneration and dental applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"665 ","pages":"Article 123614"},"PeriodicalIF":3.2,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068503","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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Interfacial properties and interaction of calcium-based geopolymer gels-SiO2 aggregate based on molecular dynamics simulations 基于分子动力学模拟的钙基地聚合物凝胶- sio2聚集体界面性质及相互作用

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-12 DOI: 10.1016/j.jnoncrysol.2025.123607

Wangwen Huo , Zhiduo Zhu , Shaoyun Pu , Rita Yi Man Li

{"title":"Interfacial properties and interaction of calcium-based geopolymer gels-SiO2 aggregate based on molecular dynamics simulations","authors":"Wangwen Huo , Zhiduo Zhu , Shaoyun Pu , Rita Yi Man Li","doi":"10.1016/j.jnoncrysol.2025.123607","DOIUrl":"10.1016/j.jnoncrysol.2025.123607","url":null,"abstract":"<div><div>This study utilizes the molecular dynamics simulation to explore the bonding modes, structural characteristics, diffusion behaviour, and mechanical properties at the interface between calcium-based geopolymer gels and SiO<sub>2</sub> aggregates. The findings reveal that the interface is predominantly interconnected through Al-O-Si covalent bonds, Na/Ca-O ionic bonds, and hydrogen bonds, with the hydrogen bonds playing a pivotal role. A low-density region, referred to the interfacial transition zone (ITZ), is established at the juncture between the geopolymer gels and SiO<sub>2</sub> aggregates. The diffusion rates of various components exhibit distinct patterns, with H<sub>2</sub>O molecules demonstrating the highest diffusion rate, followed by Ca<sup>2+</sup> and Na<sup>+</sup> ions, while the diffusion rate of aluminosilicates is comparatively slower. Notably, the diffusion rates of components at the interface, excluding H<sub>2</sub>O molecules, are lower than those within the gel matrix. The adhesion performance at the interface is inferior to that observed within the gel. During uniaxial tensile simulations, cracks and voids initially manifest at the interface and progressively expand with increasing stress, ultimately resulting in model fracture. The tensile strength at the interface is measured at 1.40 GPa, and the Young's modulus is determined to be 37.77 GPa. This study provides a theoretical foundation for optimizing the interface design of geopolymer (recycled) concrete.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"665 ","pages":"Article 123607"},"PeriodicalIF":3.2,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143935199","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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Structural aging and rejuvenation through magnetic annealing in Fe metallic glasses 铁金属玻璃的磁退火时效与回火

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-12 DOI: 10.1016/j.jnoncrysol.2025.123608

Yanxue Wu , Feiqi Huang , Zhe Chen , Huashan Liu , Jing Zhou , Haibo Ke , Hailong Peng

{"title":"Structural aging and rejuvenation through magnetic annealing in Fe metallic glasses","authors":"Yanxue Wu , Feiqi Huang , Zhe Chen , Huashan Liu , Jing Zhou , Haibo Ke , Hailong Peng","doi":"10.1016/j.jnoncrysol.2025.123608","DOIUrl":"10.1016/j.jnoncrysol.2025.123608","url":null,"abstract":"<div><div>We perform the coupled molecular dynamics and spin dynamics simulations to investigate the magnetic annealing effect on the mechanical properties of Fe metallic glasses (MGs). The MGs exhibit a brittle transition with the alternative magnetic annealing at room temperature, while a ductile transition at high temperature. Through local structural analysis, we identify two distinct effects of magnetic annealing: structural aging and structural rejuvenation. The structural aging is manifested as the increase of the icosahedral (ICO) orders, while the structural rejuvenation is featured by the ICO reduction and the increase of structural entropy. The regime of structural aging or rejuvenation coincides with the mechanical behavior at different temperatures. Intriguingly, we observe a clear structural anisotropy induced by the spin-lattice interaction in the quenched samples. The structural anisotropy can be notably relieved at high temperatures through magnetic annealing. These findings unveil the structural significance through which the mechanical properties of MGs can be tuned via magnetic annealing.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"665 ","pages":"Article 123608"},"PeriodicalIF":3.2,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143935198","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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A connection between structure and reactivity in alkali-modified calcium aluminosilicate glasses for sustainable cements 可持续水泥用碱改性铝硅酸钙玻璃的结构与反应性的关系

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-05-10 DOI: 10.1016/j.jnoncrysol.2025.123606

René Mossing Thomsen , Shuai Nie , Barbara Lothenbach , Lars Rosgaard Jensen , Asbjørn Haaning Nielsen , Jørgen Skibsted , Yuanzheng Yue

{"title":"A connection between structure and reactivity in alkali-modified calcium aluminosilicate glasses for sustainable cements","authors":"René Mossing Thomsen , Shuai Nie , Barbara Lothenbach , Lars Rosgaard Jensen , Asbjørn Haaning Nielsen , Jørgen Skibsted , Yuanzheng Yue","doi":"10.1016/j.jnoncrysol.2025.123606","DOIUrl":"10.1016/j.jnoncrysol.2025.123606","url":null,"abstract":"<div><div>The primary reactive components in supplementary cementitious materials such as fly ashes and slags are calcium aluminosilicate (CAS) glasses. The structures of CAS glasses can be modified by alkali ions, which in turn affects their pozzolanic reactivity in cementitious environments. In this study, twenty-one CAS glasses, both alkali-free and alkali-modified with up to 20 mol% Na<sub>2</sub>O and/or K<sub>2</sub>O, have been synthesized and analyzed using Raman spectroscopy and X-ray powder diffraction (XRPD). The local heterogeneity of the synthetic glasses, caused by aluminum avoidance and the association of non-bridging oxygens primarily with silicon tetrahedra, significantly influences their dissolution behavior and pozzolanic reactivity in simulated cementitious environments. This is further supported by isothermal calorimetry and XRPD measurements on blended Portland cement pastes containing 35 wt% glass. Additionally, the glasses exhibit congruent dissolution behavior, unlike their crystalline counterparts. These findings may allow for tailoring of synthetic glasses for applications as supplementary cementitious materials.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"665 ","pages":"Article 123606"},"PeriodicalIF":3.2,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931746","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}

引用次数: 0