Journal of Non-crystalline Solids最新文献

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Electropolishing of nonplanar surface of a Zr-based bulk metallic glass in NaCl-ethylene glycol electrolyte through a planar cathode 平面阴极在nacl -乙二醇电解液中对zr基大块金属玻璃非平面表面进行电抛光
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-09 DOI: 10.1016/j.jnoncrysol.2025.123609
Xiaokang Yue , Mingming Liu , Xufan Peng , Yanru Zhou , Shunhua Chen
{"title":"Electropolishing of nonplanar surface of a Zr-based bulk metallic glass in NaCl-ethylene glycol electrolyte through a planar cathode","authors":"Xiaokang Yue ,&nbsp;Mingming Liu ,&nbsp;Xufan Peng ,&nbsp;Yanru Zhou ,&nbsp;Shunhua Chen","doi":"10.1016/j.jnoncrysol.2025.123609","DOIUrl":"10.1016/j.jnoncrysol.2025.123609","url":null,"abstract":"<div><div>Bulk metallic glasses (BMGs) have been widely used in precise manufacturing industry, and their surface quality is one of the key properties for practical applications. Electropolishing (EP) is an effective technique to improve surface roughness for metal materials with good precision and no tool wear. In this work, the feasibility of electropolishing nonplanar surfaces with planar electrode is verified by multi-physics simulation. On the basis, the EP performance of a Zr-based BMG with inclined and curved surfaces is investigated using a planar steel cathode in NaCl-ethylene glycol solution. Typically, the effects of polishing time, voltage and solution temperature on the surface roughness and morphology are investigated. Besides, during the EP process, Cu-enriched regions on the EPed surfaces are observed, and it was explained through surface morphology and elemental distribution. Eventually, two typical samples are processed using optimized parameters, further confirming the effectiveness of planar electrode in polishing inclined and curved BMG surfaces.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"665 ","pages":"Article 123609"},"PeriodicalIF":3.2,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143927596","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
A hydrophobic and flexible thermal insulation composite prepared by in situ formation of SiO2 aerogel in aramid fiber felt and introduction of SiC 在芳纶纤维毡中原位形成二氧化硅气凝胶,并引入碳化硅,制备了一种疏水柔性保温复合材料
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-08 DOI: 10.1016/j.jnoncrysol.2025.123598
Yongping Cao , Liang Wang , Zihan Wang , Jiangtao Dong , Ning Su , Xinhai He
{"title":"A hydrophobic and flexible thermal insulation composite prepared by in situ formation of SiO2 aerogel in aramid fiber felt and introduction of SiC","authors":"Yongping Cao ,&nbsp;Liang Wang ,&nbsp;Zihan Wang ,&nbsp;Jiangtao Dong ,&nbsp;Ning Su ,&nbsp;Xinhai He","doi":"10.1016/j.jnoncrysol.2025.123598","DOIUrl":"10.1016/j.jnoncrysol.2025.123598","url":null,"abstract":"<div><div>Silicon dioxide aerogel, with its low density and porous structure, is a promising material for thermal insulation. In this paper, SiO<sub>2</sub> aerogel/silicon carbide/aramid fiber felt (SiO<sub>2</sub>/SiC/AFF) composites were successfully prepared by using low-cost aramid fiber mats as reinforcement and inhibiting the heat radiation transfer by introducing silicon carbide. The results showed that SiO<sub>2</sub>/SiC/AFF was characterized by light weight, flexibility, low thermal conductivity (0.019 W·(m·K) <sup>-1</sup>), and good hydrophobicity (123.19°). The tensile strength and elongation at break of the composites were 1.04 MPa and 74.25 %, respectively. More importantly, due to the large amount of SiO<sub>2</sub> aerogel and SiC particles attached to the felt. Therefore, the thermal insulation as well as flame retardant properties of the composites were effectively improved compared with those of the aramid fiber felts. In summary, the composites have potential applications in the field of thermal insulation.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"664 ","pages":"Article 123598"},"PeriodicalIF":3.2,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924379","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
Analysis of interaction characteristics between combined pulsed laser and front/rear surface of BK7 glass 组合脉冲激光与BK7玻璃前后表面相互作用特性分析
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-06 DOI: 10.1016/j.jnoncrysol.2025.123589
Yunxiang Pan , Hongchao Zhang , Dandan Chen, Ling Yuan, Zewen Li, Zhonghua Shen, Jian Lu
{"title":"Analysis of interaction characteristics between combined pulsed laser and front/rear surface of BK7 glass","authors":"Yunxiang Pan ,&nbsp;Hongchao Zhang ,&nbsp;Dandan Chen,&nbsp;Ling Yuan,&nbsp;Zewen Li,&nbsp;Zhonghua Shen,&nbsp;Jian Lu","doi":"10.1016/j.jnoncrysol.2025.123589","DOIUrl":"10.1016/j.jnoncrysol.2025.123589","url":null,"abstract":"<div><div>The combined pulsed laser (CPL), consisting of a nanosecond (ns) and millisecond (ms) laser separated by a certain period, has been demonstrated to have higher processing efficiency when interacting with optical materials. The damage thresholds of the rear surfaces of optical elements are also well-known to be lower than those of the front surfaces. In this study, the influences of millisecond laser fluence and delay on CPL irradiation of the front and rear surfaces of BK7 glasses were studied. A conical melting zone can be generated immediately after the incidence of the nanosecond laser when the laser is focused on the front surface. There is an optimal delay range in which the probability of generating a conical melting zone is the largest. The zone continues to grow as the millisecond laser irradiates. When the laser is focused on the rear surface, the millisecond laser fluence enlarges the damaged area induced by the nanosecond laser with 100 % probability. This laser energy is significantly lower than that of the front surface. This study can provide guidance for further improving the coupling efficiency of laser energy during laser-material interactions.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"663 ","pages":"Article 123589"},"PeriodicalIF":3.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907697","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
Tuning silicon tetrachloride hydrolysis to optimize silica microstructure and sintering densification 调整四氯化硅水解以优化二氧化硅微观结构和烧结致密化
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-06 DOI: 10.1016/j.jnoncrysol.2025.123586
Hongbo Wang , Kun Wang , Deren Yang , Xuegong Yu
{"title":"Tuning silicon tetrachloride hydrolysis to optimize silica microstructure and sintering densification","authors":"Hongbo Wang ,&nbsp;Kun Wang ,&nbsp;Deren Yang ,&nbsp;Xuegong Yu","doi":"10.1016/j.jnoncrysol.2025.123586","DOIUrl":"10.1016/j.jnoncrysol.2025.123586","url":null,"abstract":"<div><div>Fused silica (SiO<sub>2</sub>) glass is integral to numerous industries owing to its exceptional physical and chemical attributes. Although the hydrolysis of silicon tetrachloride (SiCl<sub>4</sub>) provides a cost-effective and straightforward route for SiO<sub>2</sub> production, its influence on sintering densification and the underlying mechanisms remains poorly understood. Here, amorphous SiO<sub>2</sub> is prepared by hydrolyzing liquid SiCl<sub>4</sub> at different molar ratios of SiCl<sub>4</sub> to water (<em>R</em>(SiCl<sub>4</sub>/H<sub>2</sub>O)). As the concentration of H<sub>2</sub>O increases, the SiO<sub>2</sub> specific surface area increases, and the microstructure evolves from agglomerated blocks into a connected skeleton. Sintering these hydrolyzed green samples significantly enhances their bulk density, reaching a maximum of 1.591 g/cm<sup>3</sup> at <em>R</em> = 1:70. Further analysis of the sintering activation energy reveals that this ratio also yields the lowest activation energy (34.439 kJ/mol), pinpointing the optimal conditions for achieving dense amorphous SiO<sub>2</sub>. Additionally, the influence of different microstructures on sintering densification is clarified.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"663 ","pages":"Article 123586"},"PeriodicalIF":3.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907699","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
Photocatalytic performance of continuous fiber derived from the lunar soil 月壤连续纤维的光催化性能
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-06 DOI: 10.1016/j.jnoncrysol.2025.123583
Xiong-Yu Xi , Ze-Shi Guo , Bin Hao , Cun-Guang Liang , Anand Parkash , Xiaojia Zeng , Hong Tang , Dan Xing , Peng-Cheng Ma
{"title":"Photocatalytic performance of continuous fiber derived from the lunar soil","authors":"Xiong-Yu Xi ,&nbsp;Ze-Shi Guo ,&nbsp;Bin Hao ,&nbsp;Cun-Guang Liang ,&nbsp;Anand Parkash ,&nbsp;Xiaojia Zeng ,&nbsp;Hong Tang ,&nbsp;Dan Xing ,&nbsp;Peng-Cheng Ma","doi":"10.1016/j.jnoncrysol.2025.123583","DOIUrl":"10.1016/j.jnoncrysol.2025.123583","url":null,"abstract":"<div><div>The in-situ utilization of lunar resources is of great significance to constructing a lunar base. This study investigated the feasibility of using a high titanium lunar soil simulant to develop continuous fiber. The photocatalytic activities of the lunar soil simulant and fiber were compared. The lunar fiber was prepared using the microwave melt-drawing technique, validating the potential of lunar soil to produce continuous fiber. The developed fiber exhibited enhanced photocatalytic performance to degrade organic pollutants in solution. It was found that TiO<sub>2</sub> (Rutile) and Fe nanoparticles were produced in the filament during the spinning of fiber, generating free radicals upon sunlight irradiation. These radicals exhibited photocatalytic properties, thereby enabling the fiber with enhanced photocatalytic performance. The findings of this work not only provide a material solution for the construction of a lunar base, but also expand the application of lunar soil.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"663 ","pages":"Article 123583"},"PeriodicalIF":3.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912575","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
Rejuvenation in a Zr-based bulk metallic glass via a modified cyclic elastic loading method 基于改进循环弹性加载法的zr基大块金属玻璃回春
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-06 DOI: 10.1016/j.jnoncrysol.2025.123584
Xuyang Wang , Ye Tao , Mingcan Li , Ziqiang Chen , Bo Zhang , Weihua Wang
{"title":"Rejuvenation in a Zr-based bulk metallic glass via a modified cyclic elastic loading method","authors":"Xuyang Wang ,&nbsp;Ye Tao ,&nbsp;Mingcan Li ,&nbsp;Ziqiang Chen ,&nbsp;Bo Zhang ,&nbsp;Weihua Wang","doi":"10.1016/j.jnoncrysol.2025.123584","DOIUrl":"10.1016/j.jnoncrysol.2025.123584","url":null,"abstract":"<div><div>The brittleness of bulk metallic glasses (BMGs) at room temperature poses a notable hindrance to their widespread application. Elastic loading is one of the most prevalent non-destructive rejuvenation methods for enhancing the plasticity of BMGs. However, achieving a satisfactory effect often necessitates either a relatively extended holding time or a considerable number of cycles. In this study, a modified cyclic elastic loading method with a higher efficiency was applied to rejuvenate a Zr<sub>55</sub>Cu<sub>30</sub>Al<sub>10</sub>Ni<sub>5</sub> BMG by limiting the springback of the material during elastic loading cycling. Specifically, by applying just a few cycles of elastic loading, a substantial increase in plasticity in the Zr<sub>55</sub>Cu<sub>30</sub>Al<sub>10</sub>Ni<sub>5</sub> BMG was observed. The plasticity increased from approximately 0.49 % in the as-cast sample to a maximum value of around 4.46 % after four cycles, albeit with a corresponding reduction in strength. This enhancement in plasticity, coupled with the diminished strength, was primarily attributed to the rapid increase in free volume. The increased free volume results in more \"soft zones\" in the BMG sample, which is conducive to the initiation of multiple shear bands. Meanwhile, the elastic modulus demonstrated relatively stable behavior, likely due to the interactive effects between the free volume and the icosahedral ordering within the BMG samples. This work introduces a straightforward yet effective method for enhancing the plasticity of BMGs, potentially broadening their range of applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"663 ","pages":"Article 123584"},"PeriodicalIF":3.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907700","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
High thermal stability of amorphous TiO2 enhanced by OH OH增强非晶态TiO2的高热稳定性
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-06 DOI: 10.1016/j.jnoncrysol.2025.123568
Benshun Ma , Xiao Chen , Jianing Wang , Wei Xu , Lijian Song , Meng Gao , Juntao Huo , Jun-Qiang Wang
{"title":"High thermal stability of amorphous TiO2 enhanced by OH","authors":"Benshun Ma ,&nbsp;Xiao Chen ,&nbsp;Jianing Wang ,&nbsp;Wei Xu ,&nbsp;Lijian Song ,&nbsp;Meng Gao ,&nbsp;Juntao Huo ,&nbsp;Jun-Qiang Wang","doi":"10.1016/j.jnoncrysol.2025.123568","DOIUrl":"10.1016/j.jnoncrysol.2025.123568","url":null,"abstract":"<div><div>Amorphous titanium dioxide (A-TiO<sub>2</sub>), a key component of lunar ilmenite's surface layer and a promising material for helium bubble encapsulation, plays a vital role in lunar resource utilization. This study focuses on its thermal stability, a critical factor for practical applications. A-TiO<sub>2</sub> is successfully synthesized via the sol-gel method, and its thermodynamic properties are systematically investigated using TG-DSC. It is found that hydroxyl groups enhance the thermal stability of A-TiO<sub>2</sub> at ambient temperature by forming hydrogen bond networks. Specifically, after 15 days of aging, hydroxyl‑rich A-TiO<sub>2</sub> exhibit a crystallization enthalpy of 147.8 J/g, significantly larger than that of hydroxyl‑free counterparts (110.2 J/g). Isochronal crystallization analysis reveals that the instantaneous A-TiO<sub>2</sub> after dehydration exhibits much lower crystallization activation energy (<em>E<sub>a</sub></em> = 321.1 kJ/mol) than the relaxed hydroxyl‑free A-TiO<sub>2</sub> (<em>E<sub>a</sub></em> = 415.7 kJ/mol). This suggests that hydrogen bond network stabilize the amorphous structure of A-TiO<sub>2</sub>. These findings are also helpful for understanding the long-time stability for the lunar amorphous TiO<sub>2</sub>.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"663 ","pages":"Article 123568"},"PeriodicalIF":3.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912485","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
Temperature effect on structural evolution of aluminosilicate gels formed during borosilicate nuclear waste glass corrosion 硼硅核废料玻璃腐蚀过程中温度对铝硅酸盐凝胶结构演化的影响
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-06 DOI: 10.1016/j.jnoncrysol.2025.123573
Thiruvilla S. Mahadevan, Jayani Kalahe, Jincheng Du
{"title":"Temperature effect on structural evolution of aluminosilicate gels formed during borosilicate nuclear waste glass corrosion","authors":"Thiruvilla S. Mahadevan,&nbsp;Jayani Kalahe,&nbsp;Jincheng Du","doi":"10.1016/j.jnoncrysol.2025.123573","DOIUrl":"10.1016/j.jnoncrysol.2025.123573","url":null,"abstract":"<div><div>Temperature effects on the interfacial reactions, transport, atomic and microstructural evolutions of hydrated calcium aluminosilicate porous gel structures formed during the dissolution of borosilicate nuclear waste glasses were studied by using reactive molecular dynamics simulations. The gel structures with experimental compositions were generated to reproduce different porosity and pore morphologies, which were then sequentially hydrated and the studied at two temperatures to understand their structural evolutions. These results provide insights into the atomic level details of the gel structure evolution as well as calcium dissolution and water transport, which help to understand the gel layer characteristics that are critical for the residual dissolution rate and long-term chemical durability of borosilicate glasses as a media for immobilization of nuclear waste materials in geological time scales.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"663 ","pages":"Article 123573"},"PeriodicalIF":3.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907698","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
Microstructural evolution of sealing glass materials with varied concentrations of B2O3 and SrO 不同B2O3和SrO浓度下密封玻璃材料的微观结构演变
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-06 DOI: 10.1016/j.jnoncrysol.2025.123597
Xiaobo He , You Xue , Yunting Hou , Yixuan Lv , Weizhong Han
{"title":"Microstructural evolution of sealing glass materials with varied concentrations of B2O3 and SrO","authors":"Xiaobo He ,&nbsp;You Xue ,&nbsp;Yunting Hou ,&nbsp;Yixuan Lv ,&nbsp;Weizhong Han","doi":"10.1016/j.jnoncrysol.2025.123597","DOIUrl":"10.1016/j.jnoncrysol.2025.123597","url":null,"abstract":"<div><div>The sealing glass plays a central role in fuel cells by providing critical sealing functions, preventing the leakage and mixing of fuel and oxidant. The structure of sealing glasses for fuel cells is of paramount importance in determining their stability and performance at high temperature. This study investigated the effects of B₂O₃ and SrO on the microstructure and thermal properties of MgO-SrO-B₂O₃-Al₂O₃-SiO₂-(Na₂O) systems using high-temperature quenching, Raman spectroscopy, XPS, and DSC. For B₂O₃, increasing the B₂O₃/SiO₂ ratio initially enhanced structural polymerization: Q³ and Q⁴ units increased (bridging oxygen, O⁰: 34.19 % → 37.14 %) at ratios ≤1.3. However, ratios exceeding 1.8 reversed this trend, regenerating Q² units (O⁰: 31.42 % at ratio 2.5), revealing a critical transition mechanism between ratios 1.3∼1.8. Thermally, optimal B₂O₃/SiO₂ ratios (1.33) maximized transition and softening temperatures (580.1 °C, 735.5 °C), while excessive B₂O₃ reduced network integrity and performance (570.1 °C, 722.2 °C at ratio 2.5).For SrO, increasing SrO/SiO₂ ratios (0.83∼1.85) linearly reduced structural polymerization: Q³/Q² ratio decreased (1.433→0.243), bridging oxygen (BO) declined (73.59 %→57.37 %), and non-bridging oxygen (NBO) increased (26.41 %→42.63 %). As a network modifier, Sr²⁺ induced the breakdown of Si-O-Si bonds, resulting in a decrease of the glass transition temperature from 654.2 °C to 630.3 °C and a concurrent reduction of the softening temperature from 799.0 °C to 769.5 °C. These results elucidate the dual structural roles of B₂O₃ and the depolymerization effect of SrO, providing insights for tailoring high-temperature sealing material performance.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"664 ","pages":"Article 123597"},"PeriodicalIF":3.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911862","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
Origins of structural and electronic discrepancies in elemental chalcogen glass 单质玻璃中结构和电子差异的起源
IF 3.2 3区 材料科学
Journal of Non-crystalline Solids Pub Date : 2025-05-02 DOI: 10.1016/j.jnoncrysol.2025.123588
Chong Qiao , Qundao Xu , Chongze Wang , Rongchuan Gu , Lanli Chen , Shengzhao Wang , Songyou Wang , Cai-Zhuang Wang , Ming Xu , Xiangshui Miao
{"title":"Origins of structural and electronic discrepancies in elemental chalcogen glass","authors":"Chong Qiao ,&nbsp;Qundao Xu ,&nbsp;Chongze Wang ,&nbsp;Rongchuan Gu ,&nbsp;Lanli Chen ,&nbsp;Shengzhao Wang ,&nbsp;Songyou Wang ,&nbsp;Cai-Zhuang Wang ,&nbsp;Ming Xu ,&nbsp;Xiangshui Miao","doi":"10.1016/j.jnoncrysol.2025.123588","DOIUrl":"10.1016/j.jnoncrysol.2025.123588","url":null,"abstract":"<div><div>Amorphous chalcogenide compounds have been extensively studied and widely utilized in advanced electronic and optical devices. In contrast to the significant attention devoted to these compounds, this work focuses on the structure and electronic properties of amorphous phases of elemental S, Se, and Te, investigated through <em>ab initio</em> molecular dynamics simulations. The results reveal that the local structures in amorphous S and Se predominantly consist of 2-coordinated configurations, leading to the formation of long chains. In contrast, amorphous Te exhibits defective octahedral configurations, resulting in interconnected network structures. As the electronegativity increases from Te to S, the void structures become significantly more pronounced, while the number of lone pair electrons shows a slight increase. Concurrently, the dynamic properties and bonding stabilities are markedly enhanced, which determine the stability of the glass. Moreover, the mobility gaps exhibit a notable enlargement with the increasing electronegativity. The localized mid-gap states, which facilitate electron migration, are observed in amorphous S, Se, and Te. However, these states are positioned near the valence bands in amorphous S and Se, whereas they reside deep within the mobility gap in amorphous Te. With the increase of electronegativity, the wide mobility gap and shallow localized state will make the electron migration become difficult in glass. This study offers profound insights into the nature of chalcogen glasses, paving the way for their strategic design and application in electronic and optoelectronic devices.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"663 ","pages":"Article 123588"},"PeriodicalIF":3.2,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899607","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
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