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

Statistical variability in mechanical properties of amorphous silica predicted by molecular dynamics

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-19 DOI: 10.1016/j.jnoncrysol.2025.123444

Ephraim Bryski, Kedar Kirane

{"title":"Statistical variability in mechanical properties of amorphous silica predicted by molecular dynamics","authors":"Ephraim Bryski, Kedar Kirane","doi":"10.1016/j.jnoncrysol.2025.123444","DOIUrl":"10.1016/j.jnoncrysol.2025.123444","url":null,"abstract":"<div><div>This paper examines the statistical variation in the mechanical behavior of amorphous silica using molecular dynamics (MD) simulations. The variability arises from random initial atomic arrangements in replicate samples. Reactive molecular dynamics (R-MD) with the ReaxFF–SiO force field was used to simulate 100 samples, each prepared via a melt-quench process to ensure unique atomic configurations, but identical radial distribution functions. Uniaxial tension simulations on uncracked and pre-cracked samples were carried out to predict properties such as elastic modulus, strength, strain to failure, and fracture energy. Results show that initial atomic configurations significantly influence mechanical properties, introducing statistical variation that follows a normal distribution, consistent with the central limit theorem. The normal distribution of strength suggests that amorphous silica exhibits ductile-like failure at the nanoscale, despite brittle behavior macroscopically. Identifying the mean and standard deviation of these distributions enables quantification of variability in MD predictions, enhancing the reliability and understanding of such simulations.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"655 ","pages":"Article 123444"},"PeriodicalIF":3.2,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143436557","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

Convolutional neural network-based prediction of hardness in bulk metallic glasses with small data

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-19 DOI: 10.1016/j.jnoncrysol.2025.123451

Chunghee Nam

引用次数: 0

Numerical simulation of temperature and stress field distribution during the rapid quenching process of hollow glass microspheres

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-18 DOI: 10.1016/j.jnoncrysol.2025.123447

Manjiang Li , Jianfeng Zhang , Haimeng Huang , Gaiye Li , Lei Liu , Jun Wang , Yahui Liu

{"title":"Numerical simulation of temperature and stress field distribution during the rapid quenching process of hollow glass microspheres","authors":"Manjiang Li , Jianfeng Zhang , Haimeng Huang , Gaiye Li , Lei Liu , Jun Wang , Yahui Liu","doi":"10.1016/j.jnoncrysol.2025.123447","DOIUrl":"10.1016/j.jnoncrysol.2025.123447","url":null,"abstract":"<div><div>Hollow glass microspheres (HGMs) are lightweight fillers with significant potential in various applications, including oil drilling, deep-sea exploration, and aerospace. This study introduces a mathematical model with adaptive thermal boundary conditions to examine the effects of cooling medium, particle size, and wall thickness on the temperature gradient and residual stress distribution in HGMs. Results indicate that using water as a quenching medium results in the fastest cooling rates and the highest residual stress. HGMs are rapidly quenched when using water as the cooling medium, resulting in a compressive strength range of approximately 30–53 %. Smaller particle sizes and thicker walls positively affect compressive strength by improving heat dissipation and increasing the temperature gradient within the material. However, non-uniform wall thickness of individual HGMs induces stress concentration, significantly weakening material strength. Therefore, optimizing heating and cooling rates, while ensuring uniform particle characteristics, is crucial for improving the durability and performance of HGMs.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"654 ","pages":"Article 123447"},"PeriodicalIF":3.2,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437324","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

Effects of storage humidity on the crystal structure and on the sheet properties of the lithium borosilicate glass for solid electrolyte

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-16 DOI: 10.1016/j.jnoncrysol.2025.123443

Yerin Jo , Yonggeun Choi , Hyosoon Shin , Moonhee Choi , Donghun Yeo , Youngwoo Heo

{"title":"Effects of storage humidity on the crystal structure and on the sheet properties of the lithium borosilicate glass for solid electrolyte","authors":"Yerin Jo , Yonggeun Choi , Hyosoon Shin , Moonhee Choi , Donghun Yeo , Youngwoo Heo","doi":"10.1016/j.jnoncrysol.2025.123443","DOIUrl":"10.1016/j.jnoncrysol.2025.123443","url":null,"abstract":"<div><div>Solid electrolytes for secondary batteries offer advantages over liquid ones, enhancing application range and scalability. While oxide-based solid electrolytes are actively researched for all-solid-state batteries, studies on the atmospheric stability of lithium borosilicate (LBS) glass are limited. Notably, LBS glass green sheets show significant changes in mechanical properties under varying humidity. This study investigates the aging of LBS glass materials, both as powder and green sheets, in controlled humid environments. Analysis using thermal gravimetric analysis-differential thermal analysis (TG-DTA), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FT-IR) revealed that moisture evaporation and crystal formation occur over time. Both forms reacted with atmospheric H₂O, forming new crystal structures, especially under high humidity. In conclusion, LBS glass undergoes structural and chemical changes due to humidity and time, highlighting the importance of considering environmental conditions in practical applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"654 ","pages":"Article 123443"},"PeriodicalIF":3.2,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421742","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

Mechanical properties of gradient metallic glass induced by spatially non-uniform dynamics

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-16 DOI: 10.1016/j.jnoncrysol.2025.123449

Li Fan, Yifan Yang, Jing Geng, Sailong Zhang, Yunwei Cao, Bo Shi

引用次数: 0

Shear-band evolution and plasticity enhancement of metallic glass composites investigated by molecular dynamics simulations

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-16 DOI: 10.1016/j.jnoncrysol.2025.123438

Xudong Yuan , Long Zhang , Tingyi Yan , Huameng Fu , Hongwei Zhang , Hong Li , Haifeng Zhang

{"title":"Shear-band evolution and plasticity enhancement of metallic glass composites investigated by molecular dynamics simulations","authors":"Xudong Yuan , Long Zhang , Tingyi Yan , Huameng Fu , Hongwei Zhang , Hong Li , Haifeng Zhang","doi":"10.1016/j.jnoncrysol.2025.123438","DOIUrl":"10.1016/j.jnoncrysol.2025.123438","url":null,"abstract":"<div><div>Metallic glass composites (MGCs) with an amorphous-crystalline dual-phase structure can display remarkable mechanical properties. However, the cooperative deformation mechanisms of both phases and the shear band (SB) evolution in MGCs still remain elusive. In this work, the deformation behaviors of MGCs containing phase-transformable or dislocation-mediated crystals are thoroughly investigated by molecular dynamics simulations. It is found that the SB dynamics can be significantly altered by the stress concentration caused by notches and the deformation characteristics of the crystals. Notch-induced stress redistribution can enhance the shear-band blunting degree and promote the formation of multiple SBs, which highly delocalize the plastic deformation of the phase-transformable MGCs and optimize their ductility. In comparison, introducing notches cannot alter the highly localized shear banding mechanism in the dislocation-mediated MGCs. These findings deepen the atomic-level understanding of the cooperative deformation mechanisms of both phases and the SB evolution in MGCs.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"654 ","pages":"Article 123438"},"PeriodicalIF":3.2,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421739","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

Solid-liquid equilibrium and glass transition temperatures of tetraethylene glycol – water mixtures in bulk and confined mesoporous silica

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-15 DOI: 10.1016/j.jnoncrysol.2025.123442

Ivette Angarita , Ma. Florencia Mazzobre , Horacio R. Corti , Ma. Paula Longinotti

{"title":"Solid-liquid equilibrium and glass transition temperatures of tetraethylene glycol – water mixtures in bulk and confined mesoporous silica","authors":"Ivette Angarita , Ma. Florencia Mazzobre , Horacio R. Corti , Ma. Paula Longinotti","doi":"10.1016/j.jnoncrysol.2025.123442","DOIUrl":"10.1016/j.jnoncrysol.2025.123442","url":null,"abstract":"<div><div>The effect of confinement on the melting and glass transition (<em>T</em><sub>g</sub>) temperatures of tetraethylene glycol (TREG) aqueous solutions was studied in bulk and confined in mesoporous silica over a range of TREG weight fractions (<em>w</em><sub>TREG</sub>) from 0.30 to 0.99.</div><div>For bulk solutions <em>T<sub>g</sub></em> shows a constant value for <em>w</em><sub>TREG</sub> = 0.90–0.99, which was explained considering that the addition of water to the polyol increases the size of the <em>α</em> relaxing entities. For <em>w</em><sub>TREG</sub> = 0.50–0.90, <em>T<sub>g</sub></em> decreases with increasing water content due to the plasticizer effect of water. In contrast, for <em>w</em><sub>TREG</sub> = 0.30–0.40, <em>T<sub>g</sub></em> values increase, reaching a constant value independent of the water content. This is explained by the fact that, in these dilute systems, water can crystallize during cooling the samples before the heating scan. Hence, the glassy phase attains the composition of the maximally freeze concentrated solution.</div><div>The behavior of <em>T<sub>g</sub></em> with composition for samples confined in pores with diameters ranging from 8 to 58 nm is similar to that observed in bulk. However, in pores with 2 nm diameter, <em>T<sub>g</sub></em> exhibits a different behavior. <em>T<sub>g</sub></em> decreases with water content in the composition range <em>w</em><sub>TREG</sub> = 0.90–0.99, indicating that the size of the <em>α</em> relaxing entities should be between 2 and 8 nm. For <em>w</em><sub>TREG</sub> = 0.30–0.40, <em>T<sub>g</sub></em> also attains a constant value indicating that water also crystallizes in 2 nm pore samples when cooling them before the heating scans.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"654 ","pages":"Article 123442"},"PeriodicalIF":3.2,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421740","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

Preparation and soft magnetic properties of Fe-Si-B-C-N amorphous/nanocrystalline alloys

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-12 DOI: 10.1016/j.jnoncrysol.2025.123445

Peixin Fu , Lansong Yang , Junlei Shi, Ke Gao, Pingjun Tao, Yuexian Huang, Weixian Zhu, Yuanzheng Yang

{"title":"Preparation and soft magnetic properties of Fe-Si-B-C-N amorphous/nanocrystalline alloys","authors":"Peixin Fu , Lansong Yang , Junlei Shi, Ke Gao, Pingjun Tao, Yuexian Huang, Weixian Zhu, Yuanzheng Yang","doi":"10.1016/j.jnoncrysol.2025.123445","DOIUrl":"10.1016/j.jnoncrysol.2025.123445","url":null,"abstract":"<div><div>We nitrided high-purity thin iron sheets using a plasma nitriding process and then measured the actual nitrogen content of the nitrided sheets using an oxygen-nitrogen analyzer. The amorphous alloys of Fe<sub>82.5-x</sub>Si<sub>2</sub>B<sub>15</sub>C<sub>0.5</sub>N<sub>x</sub> (x=0–0.5 at%) were successfully prepared. The effect of the crystallization behavior of the amorphous alloys on the soft magnetic properties was investigated. The results show that the amorphous forming ability of the alloy can be improved by adding an appropriate amount of nitrogen, and the atoms of the alloy can be ordered by N element. However, excessive nitrogen will reduce the amorphous forming ability of the alloy. Appropriate nitrogen doping reduces coercivity (<em>H<sub>c</sub></em>), and the loss of saturation magnetic flux density (<em>B<sub>s</sub></em>) is minimal due to trace doping. After heat treatment, Fe<sub>82.45</sub>Si<sub>2</sub>B<sub>15</sub>C<sub>0.5</sub>N<sub>0.05</sub> exhibits the lowest <em>H<sub>c</sub></em> of 2.1 A/m following annealing at 380°C, while <em>B<sub>s</sub></em> remains around 1.71 T. This represents excellent overall soft magnetic properties for a composition that has only undergone a simple annealing process and has not been doped with large atoms.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"653 ","pages":"Article 123445"},"PeriodicalIF":3.2,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388159","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

Study of Ar6+-irradiated Er3+doped PbO-ZnO-P2O5 glass via Judd-Ofelt analysis

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-10 DOI: 10.1016/j.jnoncrysol.2025.123435

Pabitra Mandal , Subhankar Ghosh

{"title":"Study of Ar6+-irradiated Er3+doped PbO-ZnO-P2O5 glass via Judd-Ofelt analysis","authors":"Pabitra Mandal , Subhankar Ghosh","doi":"10.1016/j.jnoncrysol.2025.123435","DOIUrl":"10.1016/j.jnoncrysol.2025.123435","url":null,"abstract":"<div><div>PbO-ZnO-P<sub>2</sub>O<sub>5</sub> glass doped with 0.6, 0.8 and 1.0 % Er<sup>3+</sup> was irradiated with 1.5 MeV Ar<sup>6+</sup> beam of fluence <span><math><mrow><mn>5</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mn>15</mn></msup><mo>/</mo><mi>c</mi><msup><mrow><mi>m</mi></mrow><mn>2</mn></msup></mrow></math></span>. Change in optical band gap shows a small reduction of 0.2 % at 0.6 % doping in irradiated sample. Refractive index decreases due to irradiation by 0.001–0.002 which turns out to be lower than other classes of glass. The change of Judd-Ofelt (JO) parameter <span><math><msub><mrow><mstyle><mi>Ω</mi></mstyle></mrow><mn>2</mn></msub></math></span> reveals stabilization of divalent Er<sup>2+</sup> states at 1 % doping and reduced inversion symmetry around Er<sup>3+</sup>at 0.6 % doping due to irradiation. Parameter <span><math><msub><mrow><mstyle><mi>Ω</mi></mstyle></mrow><mn>4</mn></msub></math></span> indicates change in rigidity and viscosity in irradiated sample. Calculated lifetime of some excited states using JO parameters shows enhanced possibility of 1.5 µm LASER emission upon irradiation at 1 % doping. Change in structural, bonding units is captured via Raman data. Our study proposes that JO analysis could be a new route to study the effect of heavy ion irradiation on lanthanide doped glass.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"653 ","pages":"Article 123435"},"PeriodicalIF":3.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377126","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

The structure and physical properties of peraluminous Li2O-Al2O3-SiO2 transparent glass-ceramics free of nucleating agents

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-02-10 DOI: 10.1016/j.jnoncrysol.2025.123427

Panfeng Wang, Ziqiong Zhang, Guo Yang, Meng Sun, Xiaomei Li, Zhenlin Wang

{"title":"The structure and physical properties of peraluminous Li2O-Al2O3-SiO2 transparent glass-ceramics free of nucleating agents","authors":"Panfeng Wang, Ziqiong Zhang, Guo Yang, Meng Sun, Xiaomei Li, Zhenlin Wang","doi":"10.1016/j.jnoncrysol.2025.123427","DOIUrl":"10.1016/j.jnoncrysol.2025.123427","url":null,"abstract":"<div><div>Peraluminous Li<sub>2</sub>O-Al<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> (LAS) glasses with elevated ration of alumina up to 18 Mol% were synthesized by melt-quenching and the corresponding colorless transparent glass-ceramics free of nucleating agents were prepared through two-step heat-treatment. Increasing Al<sub>2</sub>O<sub>3</sub> substitution for CaO, MgO, ZnO elevates the glass transition temperature and crystallization temperature as well as stability of glass due to enhanced Si(Al)-O network. The crystallinity and Al/Si ratio of nanoscale LAS crystallites precipitated from the glass matrix increase with Al<sub>2</sub>O<sub>3</sub> ration. Phase separation of Si rich and Si(Al)-Li rich percolation regions induced by the abundant and mobile Li<sup>+</sup> is proposed to interpret the crystallization mechanism. The visible light transmittance of glass and glass-ceramics decrease with Al<sub>2</sub>O<sub>3</sub> ration and exceed 85 % for Al<sub>2</sub>O<sub>3</sub> below 14 Mol%. Hardness and wear resistance of the glass-ceramics are evidently superior to those of the corresponding precursor glasses and increase with Al<sub>2</sub>O<sub>3</sub> content.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"653 ","pages":"Article 123427"},"PeriodicalIF":3.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377127","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