{"title":"Mechanical properties of zeolitic imidazolate framework crystal-glass composites: A molecular dynamics study","authors":"Xiaoyi Xu , Tao Du , Morten M. Smedskjaer","doi":"10.1016/j.jnoncrysol.2024.123379","DOIUrl":"10.1016/j.jnoncrysol.2024.123379","url":null,"abstract":"<div><div>Zeolitic imidazolate framework (ZIF) glasses have potential applications as battery materials or gas separation membranes, but this requires an improvement in their fracture resistance. In this study, we investigate the mechanical properties and fracture mechanism of ZIF crystal-glass composites using molecular dynamics simulations based on a recently developed machine learning force field. The composites are made from ZIF-4 or ZIF-zni crystals embedded in a melt-quenched ZIF-4 glass matrix. ZIF-4 and ZIF-zni share the same chemical composition (ZnIm<sub>2</sub>, where Im is imidazole), but ZIF-zni has a denser crystal structure. By examining ZIF-4 glass based composites with different sizes and shapes of ZIF-4 and ZIF-zni crystals, we study the relationship between atomic-scale structure and mechanical properties. Our findings reveal that the structural differences between ZIF-4 and ZIF-zni crystals lead to distinct mechanical behaviors. The composites based on the stiffer ZIF-zni crystals exhibit greater resistance to irreversible atomic rearrangements compared to those based on ZIF-4 crystals, allowing for crack deflection around the crystals, thereby slightly increasing fracture toughness. Furthermore, the morphology of the crystals plays a crucial role in determining the crack path, influencing both crack deflection and the structural arrangement ability in the elastic state. Overall, the study identifies the key atomic-scale factors, such as the zinc bond switching propensity, for optimizing the mechanical properties of ZIF crystal-glass composites.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123379"},"PeriodicalIF":3.2,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138293","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}
Xinyu Liu , Xin Wang , Yan Sun , Hanmeng Zhang , Yichong Chen , He Feng , Lili Hu , Shubin Chen
{"title":"Effect of Y2O3 on properties and structure of Nd-doped P2O5-Al2O3-ZnO glasses","authors":"Xinyu Liu , Xin Wang , Yan Sun , Hanmeng Zhang , Yichong Chen , He Feng , Lili Hu , Shubin Chen","doi":"10.1016/j.jnoncrysol.2024.123381","DOIUrl":"10.1016/j.jnoncrysol.2024.123381","url":null,"abstract":"<div><div>Effect of the substitution of Y<sub>2</sub>O<sub>3</sub> for Al<sub>2</sub>O<sub>3</sub> in the phosphate glass, Nd<sup>3+</sup>: P<sub>2</sub>O<sub>5</sub>-Al<sub>2</sub>O<sub>3</sub>-ZnO, on glass structure and properties are investigated. With Al<sub>2</sub>O<sub>3</sub> replaced by Y<sub>2</sub>O<sub>3</sub>, the decrease in coefficient of thermal expansion and Young's Modulus, as well as the increase in fracture toughness, lead to a significant improvement in thermal shock resistance. According to the NMR and Raman spectra, changes in the coordination of Al<sup>3+</sup> from P-O-Al (6) bonds to P-O-Al (4) bonds and glass structure occur, resulting in inflection points in properties. Moreover, the fluorescence properties are measured and analyzed. The relationship between glass structure and physical <em>(ρ, T<sub>g</sub>, α</em>), mechanical (<em>E, H<sub>V</sub>, K<sub>IC</sub></em>), and optical properties (<em>n, σ<sub>ems</sub>, Δλ<sub>eff</sub>, λ<sub>P</sub></em>) are explained.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123381"},"PeriodicalIF":3.2,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138292","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":"Terahertz-time domain spectroscopy and optical characterization of germanate glass systems for photonic applications","authors":"Haramanpreet Kaur , Ruturaj Puranik , Vibhavari Parkar , Snehal Haldankar , Fathimath Faseela , Shriganesh Prabhu , Sandeep Kaur , Neetu Verma , Gopi Sharma","doi":"10.1016/j.jnoncrysol.2024.123369","DOIUrl":"10.1016/j.jnoncrysol.2024.123369","url":null,"abstract":"<div><div>The present work deals with the effect of the sodium content on the thermal, structural, ellipsometric, and THz properties of germanate glasses. The sodium germanate glasses of composition xNa<sub>2</sub>O.(100-x)GeO<sub>2</sub> with 10 ≤x≤ 30 (mol%) are prepared by conventional melt quenching technique. The optical properties of sodium germanate (GN) glass system, including refractive index, dielectric constant, absorption coefficient and transmittance are measured at terahertz (THz) frequencies. High refractive index, n(THz) and high dielectric constant, ԑ(THz) of germanate glasses have been identified in the sub-terahertz region (0.2–1 THz). The wavelength-dependent refractive index, n(λ) has been analyzed with the ellipsometric analysis. The refractive index in the 1.52–1.65 range is obtained at the 550 nm wavelength for the present system. Optical properties are explained based on the structure investigated by Raman spectroscopy. Thermal stability factors are also examined with the differential thermal analysis (DTA) to relate the thermal and THz parameters for THz applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123369"},"PeriodicalIF":3.2,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138318","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":"Tailoring the GFA, -∆SM and RC of Fe86-2xZr8+xB5+xCu1 (x = 0,1& 2) metallic glass ribbons for magnetocaloric applications","authors":"Anjana Vinod , Arvindha Babu Diraviam , Manivel Raja Muthuvel , Madhuri Wuppulluri","doi":"10.1016/j.jnoncrysol.2024.123376","DOIUrl":"10.1016/j.jnoncrysol.2024.123376","url":null,"abstract":"<div><div>The present investigation explores the quaternary metallic glass (MG) Fe<sub>86–2x</sub>Zr<sub>8+x</sub>B<sub>5+x</sub>Cu<sub>1</sub> (<em>x</em> = 0,1& 2) ribbons that examined for the magnetocaloric effect (MCE) and glass forming ability (GFA) characteristics of the ribbons. The MGs are spun into a ribbon with typical amorphous characteristics by rapid solidification technique and XRD, DSC and VSM have examined their structure and magnetic properties. The observed increase in the α parameter with the increase in the boron and zirconium concentration suggests an increase in the amorphous character of the material. The magnetization-temperature curve demonstrates that the Curie transition temperature consistently increases with the presence of boron and zirconium, and shows a significant shift in entropy, ranging from 1.68 to 2.01 J.kg<sup>-1</sup>K<sup>-1</sup> at a magnetic field of 2.5 T. Additionally, it exhibits a noteworthy Relative Cooling Power of 38.76–53.74 J.kg<sup>-1</sup>. The potential of this material as an exceptional low-temperature refrigeration material around room temperature is demonstrated by these outcomes.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123376"},"PeriodicalIF":3.2,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138291","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":"Tailored plasticity of Zr-based bulk metallic glass by controlling the static holding time of melt before quenching","authors":"Tuo Wang, Qiqi Hou, Yating Zhou, Guanting Liu","doi":"10.1016/j.jnoncrysol.2024.123380","DOIUrl":"10.1016/j.jnoncrysol.2024.123380","url":null,"abstract":"<div><div>In this study, the plasticity of a Zr<sub>60</sub>Ni<sub>25</sub>Al<sub>15</sub> bulk metallic glass (BMG) was controlled by the static holding time of melt before quenching. It had been found that when the static holding time was 4 min, the Zr<sub>60</sub>Ni<sub>25</sub>Al<sub>15</sub> BMG had the plasticity of 6.4%, however, when the static holding time was above or less than 4 min, the plasticity would decrease. The main reason for the different plasticity was the oxygen content of Zr<sub>60</sub>Ni<sub>25</sub>Al<sub>15</sub> BMGs at different static holding times. The appropriate oxygen content led to the blue shift of the valence band spectrum of X-ray photoelectron spectroscopy of Zr<sub>60</sub>Ni<sub>25</sub>Al<sub>15</sub> BMG. The nanoindentation test indicated that there were more soft regions of the Zr<sub>60</sub>Ni<sub>25</sub>Al<sub>15</sub> BMG with the static holding time of 4 min compared with the others. The mechanism of the different plasticity of the Zr<sub>60</sub>Ni<sub>25</sub>Al<sub>15</sub> BMGs under different static holding times was discussed.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123380"},"PeriodicalIF":3.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138289","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}
Hong Li , Daniel R. Neuville , Jincheng Du , Wenqing Xie
{"title":"Dual functional roles of lithium oxide in mixed alkaline earth aluminosilicate fiber glasses","authors":"Hong Li , Daniel R. Neuville , Jincheng Du , Wenqing Xie","doi":"10.1016/j.jnoncrysol.2024.123374","DOIUrl":"10.1016/j.jnoncrysol.2024.123374","url":null,"abstract":"<div><div>Research of advanced glass fiber in the MgO-CaO-Al<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> (MCAS) system has drawn worldwide attention for more than a decade because of its unique mechanical properties, high modulus, and high strength, for ultralong wind turbine blades. However, challenges remain in processing technology because of its inherent high liquidus temperature. For the first time, we achieved a significant reduction in the liquidus temperature of the MCAS glass using the Li<sub>2</sub>O modification to the MCAS glass along with the reduction in the melt viscosity. Though being a glass network modifier like other alkali oxides, surprisingly, Li<sub>2</sub>O in glass further increases MCAS glass fiber sonic modulus. The dual functional roles of Li<sub>2</sub>O discovered from this study resemble previous findings on rare earth oxides in the MCAS glasses. The current findings are supported by experimental measurements, Raman spectroscopic study, and molecular dynamics simulations.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123374"},"PeriodicalIF":3.2,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138425","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":"Pressure-driven structural evolution of amorphous InN","authors":"Murat Durandurdu","doi":"10.1016/j.jnoncrysol.2024.123378","DOIUrl":"10.1016/j.jnoncrysol.2024.123378","url":null,"abstract":"<div><div>Through constant-pressure ab initio simulations, we have uncovered high-pressure phase transformations in amorphous indium nitride for the first time. Our results reveal a distinct two-step progression under compression. Initially, a polyamorphic transition occurs, where the low-density amorphous (LDA) phase transforms into a high-density amorphous (HDA) phase. This HDA structure remains stable in some pressure range and then crystallization initiates, leading to a rocksalt configuration. Upon decompression, the HDA phase reverts to an amorphous network with a slightly higher density and coordination number than the initial LDA state.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123378"},"PeriodicalIF":3.2,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138427","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}
Guanting Liu , Yating Zhou , Shuyan Zhang , Tuo Wang
{"title":"Improvement of the mechanical properties of Fe-based amorphous alloy coating by the loading direct current","authors":"Guanting Liu , Yating Zhou , Shuyan Zhang , Tuo Wang","doi":"10.1016/j.jnoncrysol.2024.123372","DOIUrl":"10.1016/j.jnoncrysol.2024.123372","url":null,"abstract":"<div><div>In this paper, the Fe-based amorphous alloy coatings were fabricated by the high velocity oxygen fuel on the loading direct current of the substrate. It was found that the loading direct current during the process of coating preparation exhibits higher hardness and better friction and wear performance compared with the unloaded direct current one. The reason for the improvement of the mechanical properties is mainly due to the lower porosity. The structure of the coating with the loading direct current is more disordered than that of unloaded. The related mechanism of the improved properties has been also analyzed. This work may provide a new method and a potential application to improve the mechanical properties of amorphous alloy coatings.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123372"},"PeriodicalIF":3.2,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138319","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":"The extraordinary effectiveness of duple Lanthanides (La and Ce) elements on the features of PVA nanocomposite films and for potential applications","authors":"R.M. Kershi , F.M. Ali","doi":"10.1016/j.jnoncrysol.2024.123371","DOIUrl":"10.1016/j.jnoncrysol.2024.123371","url":null,"abstract":"<div><div>Polyvinyl alcohol (PVA) films fabricated with dual ions of cerium and lanthanum in the polymer structure nanocomposites [LCPn = (La:Ce:PVA)n]; <em>n</em> = 0, 0.25, 0.5, 1.5, 4 were prepared using the casting method. The nanostructure and structural parameters of the synthesized composites were studied by X-ray diffraction (XRD). The incorporation of lanthanide ions into the polymer structure was confirmed by Fourier transform infrared (FTIR) technique. The interaction between polymer PVA and lanthanides enhanced the optical conductivity and reduced the direct and indirect optical gap values. It also reduced the refractive index values in the ultraviolet region and increased them in the visible region according to the La:Ce ions ratio. The critical concentration of lanthanide ions (La:Ce) added to PVA polymer was 0.25 for the sample named LCP1 and it qualifies for photonic semiconductor applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123371"},"PeriodicalIF":3.2,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138316","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}
Sourav Sahoo , Vernika Gautam , N. M. Anoop Krishnan , Nitya Nand Gosvami
{"title":"Macroscale scratch-resistant glasses with large-area graphene oxide depositions","authors":"Sourav Sahoo , Vernika Gautam , N. M. Anoop Krishnan , Nitya Nand Gosvami","doi":"10.1016/j.jnoncrysol.2024.123375","DOIUrl":"10.1016/j.jnoncrysol.2024.123375","url":null,"abstract":"<div><div>Adding to the inferior mechanical performance, scratches on glasses compromise their service life and optical functionalities. Here, we demonstrate that coating large-area generic glass surfaces with protective graphene oxide (GO) films results in superior scratch resistance. To this extent, we employ an aqueous dispersion of GO as a precursor to deposit films on soda-lime-silica glass via manual smearing. Further, through macroscale reciprocating scratch tests, we observe that the GO depositions substantially minimize the friction by ∼67 % while being thin enough to negligibly affect the optical transparency. Moreover, the postmortem wear analysis confirms the mitigated abrasion and plastic deformation of the glass in conjunction with the interfacial GO films. Thus, the present work demonstrates a promising and scalable approach toward enhancing the scratch resistance of glasses with dispersion-derived two-dimensional materials.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"650 ","pages":"Article 123375"},"PeriodicalIF":3.2,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138317","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}