Journal of Non-crystalline Solids最新文献

{"title":"Advancing the prediction of crystalline phases in glass-ceramics via machine learning","authors":"Jiaqian Zhu,&nbsp;Guohao Sun,&nbsp;Linfeng Ding,&nbsp;Lianjun Wang","doi":"10.1016/j.jnoncrysol.2024.123251","DOIUrl":"10.1016/j.jnoncrysol.2024.123251","url":null,"abstract":"<div><div>Lithium aluminosilicate (LAS) glass-ceramics are widely utilized in diverse application, owing to their outstanding properties such as high transparency, high fracture toughness and ultra-low thermal expansion. The development of LAS glass-ceramics has traditionally relied on the phase diagram to identify primary crystalline phases. However, this approach is limited by constrained composition ranges and unknown heating treatment parameters, hindering the efficient development of high-performance glass-ceramics. In this study, we establish a comprehensive small-scale database of LAS glass-ceramics, comprising 751 samples characterized by 27 compositions, nucleation temperature, nucleation time, crystallization temperature, crystallization time and 13 crystalline phases. We employ five algorithms, i.e. Random Forest (RF), eXtreme Gradient Boosting (XGBoost), Classification and Regression Trees (CART), K-Nearest Neighbors (K-NN) and Multi-Layer Perceptron (MLP) Classifier to predict the potential crystalline phases. Our results demonstrate that RF achieves the best overall performance, with the highest accuracy of 0.8609, the lowest hamming loss of 0.0142, and the highest micro F1 score of 0.9234. This work advances the understanding and prediction of crystalline phases in LAS glass-ceramics, providing valuable insights for the development and optimization of these materials.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123251"},"PeriodicalIF":3.2,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424731","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":"Cold- and hot-densification of a depolymerized glass: A multiscale vibrational investigation of PbSiO3","authors":"R.B. Pena ,&nbsp;T. Deschamps ,&nbsp;S. Le Floch ,&nbsp;A. Berthelot ,&nbsp;E. Romeo ,&nbsp;T.R. Cunha ,&nbsp;O. Peitl ,&nbsp;A.D. Rodrigues ,&nbsp;C. Martinet ,&nbsp;P.S. Pizani","doi":"10.1016/j.jnoncrysol.2024.123246","DOIUrl":"10.1016/j.jnoncrysol.2024.123246","url":null,"abstract":"<div><div>In this study, we investigated the effect of different compression routes on the lead metasilicate (PbSiO₃) composition. Glass samples were compressed in a Belt press up to 5 GPa at room temperature (cold compression) and high temperatures (hot compression) up to 673 K, both at comparable experimental conditions concerning pressure and temperature gradients and times. The set of densified glasses was analyzed <em>ex-situ</em> by Brillouin, Raman and infrared spectroscopies, providing a multiscale structural probe. The dataset revealed a progressive decrease in the refractive index-weighted longitudinal sound velocities for the cold-compression and a minimum at about 450 K for hot-compression. Raman and infrared analyses indicate increasing depolymerization of the silicate network as an effect of densification, which is more pronounced at higher temperatures. Moreover, distinct mechanical properties are discussed regarding the inherent structural modifications resulting from the compression treatments.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123246"},"PeriodicalIF":3.2,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424734","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":"Local atomic structure and optical properties of zinc-phosphate glasses single-doped with Ag, Au, Rb, Nd and Er","authors":"M.P. Vetchinnikov ,&nbsp;V.V. Srabionyan ,&nbsp;E.M. Zinina ,&nbsp;E.S. Ignat'eva ,&nbsp;K.I. Runina ,&nbsp;V.A. Durymanov ,&nbsp;I.A. Viklenko ,&nbsp;D.S. Rubanik ,&nbsp;I.V. Pankov ,&nbsp;E.V. Khramov ,&nbsp;A.A. Veligzhanin ,&nbsp;L.A. Avakyan ,&nbsp;G.Yu. Shakhgildyan ,&nbsp;V.N. Sigaev ,&nbsp;L.A. Bugaev","doi":"10.1016/j.jnoncrysol.2024.123250","DOIUrl":"10.1016/j.jnoncrysol.2024.123250","url":null,"abstract":"<div><div>Effect of single-doping by Ag₂O (8 mol.%), Au₂O (0.016 mol.%), Rb₂O (8 mol.%), Nd₂O₃ (0.5 mol.%), Er₂O₃ (0.5 mol.%) on the structure and optical properties of zinc-phosphate (PZ) glasses was studied. Crystal-chemical similarity of local structures of the dopants in these glasses and in the revealed for them reference crystals of corresponding chemical composition was established by XANES/EXAFS. The specifics of this principle for each of the glasses was determined. Combining the obtained parameters of the embedded metal's local structure with TEM, absorption and photoluminescence (PL) data, the presence of color centers (ionic dimers, nanoclusters, nanoparticles (NPs)), their specific type and optical performances were determined. It was shown that Nd, Er are homogeneously distributed in as-prepared PZ glass without clustering, retaining their PL properties. Formation of Ag, Au, Rb color centers and Au NPs in as-prepared single-doped PZ glasses were studied.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123250"},"PeriodicalIF":3.2,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424798","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":"Catalytic properties of Fe-based amorphous alloys with different Mo content after acid corrosion","authors":"Fengchun Chen ,&nbsp;Junhu Zhou ,&nbsp;Chen Su ,&nbsp;Chengquan Zhang ,&nbsp;Hongju Zhang ,&nbsp;Shengfeng Guo","doi":"10.1016/j.jnoncrysol.2024.123249","DOIUrl":"10.1016/j.jnoncrysol.2024.123249","url":null,"abstract":"<div><div>A series of Fe-based amorphous alloy wires with good formation ability, good flexibility, and a large specific surface area were prepared by the melt quenching method, which can be directly used as a self-supporting electrode for the oxygen evolution reaction (OER) of water electrolysis. By controlling the content of Mo, (Fe_0.8Ni_0.2)₇₁Mo₅P₁₂C₁₀B₂ (Mo5), (Fe_0.8Ni_0.2)₇₁Mo₁₀P₁₂C₅B₂ (Mo10) and (Fe_0.8Ni_0.2)₇₁Mo₁₅P₁₀C₂B₂ (Mo15) alloy wires were prepared. It was found that Mo5 and Mo10 alloys still exhibit a fully amorphous structure, while the main body of Mo15 alloy comprises B₂Fe₃Ni₃ and Mo₆Ni₆C phases. The electrochemical results showed that Mo15 alloy had the best intrinsic catalytic activity. The OER electrocatalytic performance of Mo15 was further improved by 1 h chemical etching after soaking in 0.5 M HNO₃, which showed the overpotential was 239 mV and the Tafel slope was 40.6 mV/dec in 1 M KOH with a current density of 10 mA/cm².</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123249"},"PeriodicalIF":3.2,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424727","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":"Flash-DSC provides valuable insights into glass relaxation and crystallization","authors":"Ricardo F. Lancelotti ,&nbsp;Luiz Pereira ,&nbsp;Kai-Uwe Hess ,&nbsp;Donald B. Dingwell ,&nbsp;Edgar D. Zanotto","doi":"10.1016/j.jnoncrysol.2024.123242","DOIUrl":"10.1016/j.jnoncrysol.2024.123242","url":null,"abstract":"<div><div>Conventional differential scanning calorimeters (DSC) are widely used to study thermal responses in glasses, such as crystallization, relaxation, and glass transition. However, their cooling (<span><math><msub><mi>q</mi><mi>c</mi></msub></math></span>) and heating (<span><math><msub><mi>q</mi><mi>h</mi></msub></math></span>) rates are limited, typically ranging from 0.01 to 2 K s⁻¹. Flash-DSC overcomes this limitation by achieving much higher rates (up to ∼10⁴ K s⁻¹), allowing exploration of a wider range of experimental times, which is valuable for studying the glass transition phenomenon relevant to melts and glass industry. In this study, we utilized flash-DSC to investigate the thermal behavior of lithium disilicate (Li₂Si₂O₅) and lead metasilicate (PbSiO₃) glasses, employed here as examples of distinct fragility and glass-forming ability. We measured their limiting fictive temperatures (<em>T’_f</em>), onset glass transition temperatures (<em>T_g</em>_,onset), and the shift factors, which enable the retrieval of viscosity from DSC experiments. Our findings reveal that: i) the shift factor is composition-dependent; ii) when using a fixed heating rate for glass samples made with different cooling rates and the absolute values of <span><math><mrow><msub><mi>q</mi><mi>h</mi></msub><mo>&gt;</mo><msub><mi>q</mi><mi>c</mi></msub></mrow></math></span>, <em>T_g</em>_,onset shifts to higher values as <span><math><msub><mi>q</mi><mi>c</mi></msub></math></span> decreases, but when <span><math><mrow><msub><mi>q</mi><mi>h</mi></msub><mo>≤</mo><msub><mi>q</mi><mi>c</mi></msub></mrow></math></span>, <em>T_g</em>_,onset shows no significant variation despite different <em>T’_f</em> values due to relaxation on the heating path; iii) Li₂Si₂O₅ glass exhibited non-overlapping heating curves in 8 repeated experiments after being cooled at the lowest rate, 50 K s⁻¹, suggesting partial crystallization during cooling, while PbSiO₃ exhibited overlapping heating curves, indicating its superior glass forming ability. Therefore, the critical cooling rate for vitrification of Li₂Si₂O₅ was estimated to be above 50 K s⁻¹. These findings indicate the power of flash-DSC to provide valuable insights into relaxation and crystallization phenomena.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123242"},"PeriodicalIF":3.2,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424655","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":"Sintering of different silica aerogels","authors":"Mihail P. Petkov","doi":"10.1016/j.jnoncrysol.2024.123245","DOIUrl":"10.1016/j.jnoncrysol.2024.123245","url":null,"abstract":"<div><div>This work reports on isothermal sintering experiments, conducted with silica aerogel samples in a broad density range (∼0.025–0.277 kg/m³) made by the same process by varying the solvent-to-sol ratio, as well as samples made by different formulations used by several aerogel manufacturers. The latter comparison is deficient in the literature. Low-density (&lt;0.05 kg/m³) aerogels were found to be significantly more resilient to sintering, which is consistent with established sintering theories. Unexpectedly large variability in the susceptibility to sintering was observed in similar density (∼0.1 kg/m³) aerogels made by different formulations and by different producers. All material made by utilizing a CO₂ solvent exchange step prior to supercritical drying exhibited effects attributable to residual original solvent in the micropores. This alludes to an incomplete solvent exchange process. The materials were examined in the context of devising a methodology for producing an ultra-pure silica aerogel, a substance free of organic constituents, intended to serve NASA life detection mission needs.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123245"},"PeriodicalIF":3.2,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424657","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":"Controlling the luminescence of CdSe quantum dots in the fluorinephosphate glass","authors":"E.V. Kolobkova ,&nbsp;N.V. Nikonorov ,&nbsp;M.S. Kuznetsova ,&nbsp;M.N. Bataev","doi":"10.1016/j.jnoncrysol.2024.123248","DOIUrl":"10.1016/j.jnoncrysol.2024.123248","url":null,"abstract":"<div><div>A series of fluorophosphate glasses with CdSe and CdSe+ZnSe are successfully synthesized. After heat treatment above the glass transition temperature, CdSe quantum dots with sizes 1.5–5.5 nm are formed. The luminescence spectra of CdSe quantum dots are analyzed at various temperatures, excitation energies and chemical composition of glass. The influence of selenium content on the growth features of quantum dots is shown. The size dependence of luminescence quantum yield on the QDs size is found. The 2.0–2.5 nm-sized QDs demonstrate trap emission in the region of 1.7–1.85 eV with a maximum quantum yield of 60 %. It is found that only a broad band due to the transition from the low state of the conduction band and the shallow donor trap states to the deep accepter trap levels is observed. This broad emission band is observed at any selenium cadmium ratio and zinc introduction.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123248"},"PeriodicalIF":3.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424741","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":"Effect of lithium concentration on the network connectivity of nuclear waste glasses","authors":"Aine G. Black ,&nbsp;Alex Scrimshire ,&nbsp;Dinu Iuga ,&nbsp;Yan Lavallée ,&nbsp;Kate A. Morrison ,&nbsp;Paul A. Bingham ,&nbsp;Tracey Taylor ,&nbsp;Laura Leay ,&nbsp;Mike T. Harrison ,&nbsp;Frédéric Blanc ,&nbsp;Maulik K. Patel","doi":"10.1016/j.jnoncrysol.2024.123234","DOIUrl":"10.1016/j.jnoncrysol.2024.123234","url":null,"abstract":"<div><div>Structure of borosilicate glasses with varying Li₂O contents were investigated using Magic Angle Spinning (MAS) Nuclear Magnetic Resonance (NMR), employing ⁶Li, ¹¹B, ²³Na, ²⁷Al and ²⁹Si nuclei. ¹¹B MAS NMR revealed that increasing Li₂O contents result in formation of [BO₄]⁻ sites at the expense of BO₃. ¹¹B{⁶Li} and ²⁷Al{⁶Li} dipolar heteronuclear multiple quantum correlation (D-HMQC) NMR revealed Li as a charge compensator for anionic tetrahedral sites with increased Li. ¹¹B{⁶Li} J-coupling mediated HMQC NMR suggested the possible association of Li with non-bridging oxygens on Q² and Q³ sites, indicating its dual role in the glass network. ²⁹Si and ²³Na MAS NMR spectra showed depolymerisation of the silicate network and shortening of Na-O bond lengths with increased Li. NMR results are supported by Raman spectroscopy and thermal analysis that indicate depolymerisation of the silicate network and a reduction in glass transition temperature at higher Li content.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123234"},"PeriodicalIF":3.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358066","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":"Structural and dynamical properties of two dimensional disordered metal chalcogenides AB (A = Zn, Cd; B = S, Se): A classical molecular dynamic study","authors":"Hidayat Ullah Khan ,&nbsp;F. Inam ,&nbsp;Altaf Karim ,&nbsp;Arshad Saleem Bhatti","doi":"10.1016/j.jnoncrysol.2024.123236","DOIUrl":"10.1016/j.jnoncrysol.2024.123236","url":null,"abstract":"<div><div>In recent years, the synthesis of two-dimensional (2D) materials, particularly the crystalline and disordered phases of 2D transition metal chalcogenides (TMCs), has gained considerable attention due to their wider electronic band gaps. This distinctive feature is pivotal in shaping their potential applications in solar cells, sensors, field-effect transistors (FETs), and photocatalysis for water decomposition. In the present study, we report molecular dynamics simulation of 2d disordered configuration of ZnX and CdX (X: S, Se) compounds using the Stillinger–Weber potential. We have explored their structural features by calculating their radial distribution functions and ring statistics. These systems are thermodynamically stable. The disordered network with numerous voids in these compounds play a pivotal role in lowering their melting temperature compared to their 2D crystalline counterparts, which falls within the range of 600 K to 700 K. The phonon density of states for all these systems shows a higher number of lower frequency (acoustic) modes than optical modes, which is understandably due to the presence of open regions and 2-fold sites in such systems.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123236"},"PeriodicalIF":3.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424740","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":"Abnormal indentation behavior of amorphous/crystalline dual-phase Mg alloys: A molecular dynamics simulation","authors":"Y.W. Wang ,&nbsp;H.Y. Song","doi":"10.1016/j.jnoncrysol.2024.123241","DOIUrl":"10.1016/j.jnoncrysol.2024.123241","url":null,"abstract":"<div><div>The effect of Y concentration, model size, and indenter radius on the solid-state amorphization and mechanical behavior of the amorphous/crystalline (MgCu)_100-<em>_x</em>Y<em>_x</em>/Mg dual-phase Mg alloys under nanoindentation is investigated by molecular dynamics simulation. The results indicate that the plastic deformation of the alloys with lower Y concentration is mainly dominated by dislocation slip, while that of the alloys with higher Y concentration is mainly solid-state amorphization. It is worth noting that when the Y concentration in the amorphous phase exceeds a critical value, the abnormal phenomenon occurs in the stage of plastic deformation, that is, the indentation force of the alloys decreases with increasing indentation depth. The results show that the alloys containing high Y concentrations in the amorphous phase exhibit solid-state amorphization near the indenter, which is attributed to the presence of Y atoms promoting a significant increase in the temperature of the amorphous phase during indentation.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"646 ","pages":"Article 123241"},"PeriodicalIF":3.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424732","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}