Journal of Non-crystalline Solids最新文献

{"title":"Amorphous structures and statistical sampling in first-principles molecular dynamics: The prototypical case of glassy GeSe3","authors":"Evelyne Martin,&nbsp;Carlo Massobrio","doi":"10.1016/j.jnoncrysol.2025.123415","DOIUrl":"10.1016/j.jnoncrysol.2025.123415","url":null,"abstract":"<div><div>The atomic structure of glassy GeSe<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> is obtained via first-principles molecular dynamics (FPMD) calculations by employing a simulation cell of 480 atoms. We complement and improve results previously published (Ref. Micoulaut et al., (2013)) on a smaller system (120 atoms) characterized by a marked disagreement with neutron scattering experiments on the occurrence of Ge<span><math><mo>−</mo></math></span>Ge homonuclear bonds. The present calculations show that a finite number of Ge<span><math><mo>−</mo></math></span>Ge bonds may occur on specific trajectories depending on the initial conditions selected for the quench from the liquid state. This conclusion is substantiated by the observation that the first trajectory we produced resulted in a negligible number of such homonuclear bonds, while the second did feature some of them. In terms of tetrahedral connections (either edge-sharing or corner-sharing) FPMD results appear to overestimate the edge-sharing ones, the extent of the disagreement depending on the reference experimental probe employed for the comparison (neutron scattering or NMR).</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"653 ","pages":"Article 123415"},"PeriodicalIF":3.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143145197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the atomic-scale effects of cyclic strains on metallic glasses","authors":"Nannan Ren ,&nbsp;Rui Wan ,&nbsp;Tiantian Meng ,&nbsp;Heng Kang ,&nbsp;Chaojie Gao ,&nbsp;Qunshuang Ma ,&nbsp;Weihuo Li","doi":"10.1016/j.jnoncrysol.2025.123424","DOIUrl":"10.1016/j.jnoncrysol.2025.123424","url":null,"abstract":"<div><div>Cyclic deformation has been widely utilized in the study and manufacture of metallic glasses (MGs), but the underlying behavior at atomic scale is still elusive. In this work, the effects of cyclic strains on Cu₆₄Zr₃₆ MGs were systematically investigated. Small cyclic strains lead to enhanced strength and aging, with more ordered local structure; while large cyclic strains promote the plasticity and rejuvenation, with more disordered structure. Moreover, the fastest atoms form large clusters, and the slowest atoms are dispersed under small cyclic strains; the fastest atoms form string-like connections, and the slowest atoms gather together as large clusters under large cyclic strains. Our study provides valuable insights for improving the performance of MGs by tuning the cyclic strains, and sheds light on the advanced manufacturing and processing of MGs by utilizing cyclic deformations.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123424"},"PeriodicalIF":3.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130777","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}

{"title":"Flexible, transparent, flame-retardant cellulose/silica–aluminum composite aerogel films for thermal management","authors":"Wen Ding ,&nbsp;Ziyi Hu ,&nbsp;Ya Zhong ,&nbsp;Qing Wu ,&nbsp;Jing Sun ,&nbsp;Xiaofei Zhu ,&nbsp;Sheng Cui ,&nbsp;Xiaodong Shen","doi":"10.1016/j.jnoncrysol.2025.123421","DOIUrl":"10.1016/j.jnoncrysol.2025.123421","url":null,"abstract":"<div><div>As the global climate tends to become more extreme, high-performance thermal management materials are important for the comfort of human existence. Cellulose-based aerogels have become a hot research hotspot due to their abundant raw materials and good mechanical properties. Herein, cellulose/silica–aluminum composite aerogels (CSAL) with organic–inorganic structures were obtained by in situ formation of silica–aluminum aerogel nanoparticles via a two-step sol–gel process, which was prepared by dissolving cotton pulp in the ionic liquid. Related properties are investigated with Fourier transform infrared spectroscopy, scanning electron microscopy, ultraviolet-visible spectrometer, N₂ adsorption, compression tests, thermogravimetric analysis, and ignition tests. The resulting CSAL samples have low density (0.112–0.133 g/cm³), high specific surface area (252.65–464.02 m²/g), good mechanical properties, and excellent transmittance (&gt;60 %). Thus, the as-prepared high-performance cellulose/silica–aluminum composite aerogel films with flexible, transparent, flame retardant, which have great potential for application in lightweight energy-efficient buildings, household equipment and other fields requiring thermal insulation.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123421"},"PeriodicalIF":3.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130778","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}

{"title":"Impact of Ge addition on physio-chemical, optical, and thermal properties of S-Se-Cd-Ge glasses: A study of improvement in mechanical strength","authors":"Rittwick Mondal ,&nbsp;Dipankar Biswas ,&nbsp;Suraj Kumar Lalwani ,&nbsp;Premananda Chatterjee ,&nbsp;Ardhendu Sekhar Patra ,&nbsp;Soumyajyoti Kabi","doi":"10.1016/j.jnoncrysol.2025.123418","DOIUrl":"10.1016/j.jnoncrysol.2025.123418","url":null,"abstract":"<div><div>Chalcogenide glasses are prepared having chemical formula S_(65-x)Se₂₀Cd₁₅Ge_x (<em>x</em> = 5, 10, 15, 20 at wt.%) using melt quenching method. The X-ray diffraction analysis affirms the amorphous nature of the glass samples. The obtained energy band gap value decreases from 2.27 eV to 1.96 eV, whereas the Urbach energy value rises from 0.35 eV to 0.71 eV with Ge addition. The Wemple-Di Domenico model is being used for the dispersion analysis and to evaluate the energy dispersion parameters. Longitudinal, and transverse velocities are found to upsurge from (2770–3250) m.<em>s</em>⁻¹, and (1680–1970) m.<em>s</em>⁻¹, respectively. The Bond compression model indicates an increment in longitudinal modulus from (21.56 - 32.53) Gpa and Young's modulus from (43.88–61.08) Gpa with increasing Ge atoms. Thermal parameters like glass transition temperature are found to decrease from (435–401)K and (580–530)K, correspondingly, with the addition of Ge atoms.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123418"},"PeriodicalIF":3.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130741","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}

{"title":"Study on structure and properties of aluminosilicate glass induced by La2O3 based on experimental characterization and MD simulation","authors":"Xianzi Li,&nbsp;Yanhang Wang,&nbsp;Penghui Yang,&nbsp;Haodong Tian,&nbsp;Tao Han,&nbsp;Bin Han,&nbsp;Kun He","doi":"10.1016/j.jnoncrysol.2025.123422","DOIUrl":"10.1016/j.jnoncrysol.2025.123422","url":null,"abstract":"<div><div>Understanding the effect of La₂O₃ on the short- and long-range structure of aluminosilicate glass and how it affects the properties is crucial for effectively designing glass compositions. The detailed structural information for aluminosilicate glass with different contents of La₂O₃ were verified by experimental methods and molecular dynamics simulations. La³⁺ ion can capture bridging oxygen in glass network structure, reducing the degree of network connectivity, meanwhile its high field strength can improve the tightness of network structure. The coordination number of La³⁺ ions in aluminosilicate glass was calculated to be approximately 6.3. La₂O₃ can improve the mechanical properties and reduce the melting temperature of glass, meanwhile the influence of white precipitates caused by the clustering behavior of high content La³⁺ ions in aluminosilicate glass on the mechanical properties, thermal properties, and transmittance was studied. This study has guiding significance for the design of high-strength glass compositions.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123422"},"PeriodicalIF":3.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130780","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}

{"title":"Phonon side band spectroscopy of Eu3+ in binary Sb2O3-GeO2 glasses","authors":"Brian Topper,&nbsp;John Ballato","doi":"10.1016/j.jnoncrysol.2025.123405","DOIUrl":"10.1016/j.jnoncrysol.2025.123405","url":null,"abstract":"<div><div>Binary glasses in the Sb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>-GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> system have been prepared with europium doping for spectroscopic investigation of the rare-earth environment. Phonon side band analysis of the photoluminescence excitation spectra reveals an invariant phonon energy of 756<!--> <span><math><mo>±</mo></math></span>8<!--> <!-->cm⁻¹ for binary glasses with between 11–54<!--> <!-->mol% Sb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. The electron–phonon coupling strength of the high frequency vibronic mode is between 0.005–0.006 for the series. These observations indicate the beneficial impact of Sb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> on the rare-earth spectroscopy is achieved in the germanate rich side of the composition space (Sb:Ge<span><math><mo>&lt;</mo></math></span>1), where thermal properties (glass transition and thermal expansion) do not display significant compositional dependence according to previous studies. The combination of favorable spectroscopic properties and slowly varying thermal properties in the binary system with between 18–33<!--> <!-->mol% Sb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> makes these glasses promising for core/clad active optical fiber applications. The phonon energy is lower and the electron–phonon coupling weaker in antimony germanates than in other heavy metal germanates containing lead or bismuth. Using Co<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> as a probe ion, the impurity ion sites appear to be coordinated with bridging oxygen offered by higher coordinated germanate or antimonite polyhedra. Analysis of the Eu<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span> emission spectra shows a decrease in crystal field strength and increasing site symmetry as Sb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> replaces GeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123405"},"PeriodicalIF":3.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130781","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}

{"title":"Research on glass-forming ability based on transformer and tabular data transformation","authors":"Yuancheng Lin,&nbsp;Yongchao Liang,&nbsp;Qian Chen","doi":"10.1016/j.jnoncrysol.2025.123416","DOIUrl":"10.1016/j.jnoncrysol.2025.123416","url":null,"abstract":"<div><div>Most prior machine learning studies on glass forming ability (GFA) rely on characteristic temperature of metallic glasses (MGs). Before modeling, it is necessary to prepare MGs samples by traditional trial-and-error method, which is both time-consuming and resource-intensive. Consequently, it is necessary to design a method to predict GFA quickly and accurately before the experiment. In this paper, 111 element features are calculated as input data based on MGs composition. ADASYN, GN, and SMOGN oversampling methods are used to alleviate data shortage and skew. Investigating the performance of two prevalent deep learning approaches, transformer and tabular data transformation, in GFA research. Results reveal that oversampling technique enhances performance of each model by improving data distribution. The performance of FT-Transformer and CNN based on data transformation is significantly better than GBDT. Subsequently, the ensemble method is utilized to integrate the predictions from base models, achieving an R² score of 0.870 for ensemble model. Finally, two systems of Zr-Al-Ni and Cu-Ce-Ga are predicted, and the reliability of ensemble model is verified by experimental data. This research can estimate GFA rapidly and correctly based on MGs composition, and it is expected to guide the development of new MGs.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123416"},"PeriodicalIF":3.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130783","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}

{"title":"Systematic assessment of the compositional dominance over physico-chemical properties in the SiO2-Al2O3-B2O3 based glassy networks","authors":"Branislav Hruška ,&nbsp;Roman Svoboda ,&nbsp;Aleksandra Nowicka ,&nbsp;Jaroslava Michálková ,&nbsp;Beáta Pecušová ,&nbsp;Jakub Michalík ,&nbsp;Mária Chromčíková","doi":"10.1016/j.jnoncrysol.2025.123414","DOIUrl":"10.1016/j.jnoncrysol.2025.123414","url":null,"abstract":"<div><div>Series of seven aluminoborosilicate glasses was studied by means of thermo-analytical and spectroscopic methods to identify the influence of the individual network-forming oxides (SiO₂, Al₂O₃ and B₂O₃) on the particular classes of measured properties. The compositional correlation of the observed trends was enumerated by means of multilinear regression analysis. The base physico-chemical properties, such as density, refractive index and molar refractivity, were found to be a linearly additive combination of the roughly equally weighted contributions of the three network-forming oxides. The thermo-mechanical properties, i.e., the glass transition temperature (determined from volume, enthalpy and viscosity measurements) as well as coefficients of thermal expansion, were dominantly determined by the Al₂O₃ content. On the other hand, the internal properties of the viscous flow measured in the 10⁷ – 10¹¹ Pa·s range, i.e., the activation energy of viscous flow and kinetic fragility (defined under the Angell's concept) were driven by the B₂O₃ content.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123414"},"PeriodicalIF":3.2,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microstructural heterogeneity evolution of Zr-based bulk metallic glass during nanoindentation creep","authors":"Bowen Li ,&nbsp;Guangkai Liao ,&nbsp;Kaikai Cao ,&nbsp;Zhenyan Xie ,&nbsp;Bin Li ,&nbsp;Zili Wang ,&nbsp;Yuejun Liu","doi":"10.1016/j.jnoncrysol.2025.123407","DOIUrl":"10.1016/j.jnoncrysol.2025.123407","url":null,"abstract":"<div><div>The creep behavior and micro-mechanisms of Zr_41.2Ti_13.8Cu_12.5Ni₁₀Be_22.5 bulk metallic glass (Zr-BMG) were investigated at room temperature using nanoindentation technology under different loading rates and peak loads (holding loads). The creep stress was calculated using the work-of-indentation, the creep stress-time curve was fitted and analyzed by combining the Kohlrausch-Williams-Watts (KWW) equation, the activation volume formula, and the generalized Maxwell model, revealing the dynamic evolution of microstructural heterogeneity, flow units, relaxation time spectra, and activation energy spectra. The results show that as the peak load and loading rate increase, the stress drop magnitude increases, exhibiting a typical stress relaxation phenomenon. The activation energy is closely related to the internal microstructural heterogeneity, the more significant the microstructural heterogeneity, the lower the required activation energy, making flow units more easily activated. This study provides important experimental evidence and theoretical support for a deeper understanding of the creep behavior and micro-mechanical mechanisms of metallic glass.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123407"},"PeriodicalIF":3.2,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130849","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}

{"title":"Response to comment on “Nanostructural ordering in phase-separated soda-lime-silica glass”","authors":"Kevin Przepiora ,&nbsp;Edgar Dutra Zanotto ,&nbsp;Stéphane Godet","doi":"10.1016/j.jnoncrysol.2025.123403","DOIUrl":"10.1016/j.jnoncrysol.2025.123403","url":null,"abstract":"<div><div>This is a response to comments made by M. Shepilov towards our recent publication [K. Przepiora et al., J. Non-Cryst. Solids 639 (2024) 123109]. The commentator provides thorough analysis, critique and valuable suggestions regarding our work. We believe this response and clarification strengthens our original findings while acknowledging the thoughtful feedback provided by the commentator.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"652 ","pages":"Article 123403"},"PeriodicalIF":3.2,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130851","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}