Bulletin of Materials Science最新文献

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Direct deposition of photochromic MoO3 using a simple spray process for smart building windows 使用简单喷雾工艺直接沉积光致变色MoO3用于智能建筑窗户
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-30 DOI: 10.1007/s12034-026-03773-7
José Alberto Mendoza-Jiménez, Miguel Angel Ruíz-Gómez, Mayra Zyzlila Figueroa-Torres, Javier Rodrigo González-López, César Augusto Laguna-Torres, Arquímedes Cruz-López, Antonio Alberto Zaldívar-Cadena
{"title":"Direct deposition of photochromic MoO3 using a simple spray process for smart building windows","authors":"José Alberto Mendoza-Jiménez,&nbsp;Miguel Angel Ruíz-Gómez,&nbsp;Mayra Zyzlila Figueroa-Torres,&nbsp;Javier Rodrigo González-López,&nbsp;César Augusto Laguna-Torres,&nbsp;Arquímedes Cruz-López,&nbsp;Antonio Alberto Zaldívar-Cadena","doi":"10.1007/s12034-026-03773-7","DOIUrl":"10.1007/s12034-026-03773-7","url":null,"abstract":"<div><p>This research underscores the development of a potentially cost-effective, low-material-consumption, and easy-to-apply process for the preparation of photochromic α-MoO<sub>3</sub> thin films as smart windows in buildings. First, a sprayable suspension of α-MoO<sub>3</sub> nanoparticles with long-term stability and a low boiling point was designed by analyzing the particle size distribution and zeta potential in 2-propanol (ISP), ethylene glycol (EG), and polyethylene glycol-400 (PEG-400) dispersants. This suspension was used to directly prepare MoO<sub>3</sub> thin films on glass substrates by varying the number of spray passes from 1 to 15. Morphological analysis revealed that the resulting film exhibited a homogeneous but not continuous distribution of MoO<sub>3</sub> nanoparticles, maintaining high optical transparency. The roughness and wettability of the films varied with the number of spray passes, with roughness values ranging from 15.85 to 19.71 nm and contact angles from 40.2° to 53.5°, respectively. All the films displayed photochromic behavior. The best balance among photochromic performance, wettability, and aesthetic properties was achieved for the film prepared with 15 spray passes.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Investigation of the geometric and electronic structures of InnM (M=Mn, Fe, Co, Ni; n=10–12) clusters InnM (M=Mn, Fe, Co, Ni; n= 10-12)簇的几何和电子结构研究
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-30 DOI: 10.1007/s12034-026-03771-9
Na Liu, Ziyao Yang, Hongshan Chen
{"title":"Investigation of the geometric and electronic structures of InnM (M=Mn, Fe, Co, Ni; n=10–12) clusters","authors":"Na Liu,&nbsp;Ziyao Yang,&nbsp;Hongshan Chen","doi":"10.1007/s12034-026-03771-9","DOIUrl":"10.1007/s12034-026-03771-9","url":null,"abstract":"<div><p>The global lowest-energy structures of the transition metal (TM)-doped In<sub><i>n</i></sub>M (M = Mn, Fe, Co, Ni; <i>n</i> = 10–12) clusters were determined by using a genetic algorithm combined with spin-polarized density functional theory. The lowest-energy isomers of In<sub>10</sub>Mn/Fe and In<sub>11</sub>Mn resemble those of pure In<sub>11</sub> and In<sub>12</sub>. While the decahedral Mn@In<sub>12</sub> and icosahedral Co@In<sub>12</sub> are among the low-energy isomers, the most stable M@In<sub>12</sub> clusters have similar but heavily distorted structures. The ground states of these clusters generally have high spin states. The 3d orbitals of the TM remain basically localized in exohedrally doped clusters but interact strongly with the superatomic orbitals formed by the In<sub><i>n</i></sub> frames in endohedrally doped clusters. TM doping considerably enhances the cluster stability. As the symmetries of the In<sub><i>n</i></sub> cages do not match well with the 3d orbitals, the clusters in this range do not form superatoms with closed electronic shells.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Generative diffusion-driven phase prediction framework for high-entropy alloy design 高熵合金设计的生成扩散驱动相预测框架
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-27 DOI: 10.1007/s12034-026-03764-8
PRIYANSH KUMAR, ANUBHAV BANERJEE, SANDEEP JAIN, ABHISHEK DAS, AYAN BHOWMIK
{"title":"Generative diffusion-driven phase prediction framework for high-entropy alloy design","authors":"PRIYANSH KUMAR,&nbsp;ANUBHAV BANERJEE,&nbsp;SANDEEP JAIN,&nbsp;ABHISHEK DAS,&nbsp;AYAN BHOWMIK","doi":"10.1007/s12034-026-03764-8","DOIUrl":"10.1007/s12034-026-03764-8","url":null,"abstract":"<div><p>Machine learning speeds up the search for high-entropy alloys (HEAs), but its ability to make accurate predictions is limited by the lack of reliable experimental data. To solve this problem, a generative data augmentation framework for predicting HEA phases is used. A dataset containing 1360 unique HEA compositions to set predictive baselines for several strong classifiers like random forest, XGBoost and artificial neural network are used. This study compares the traditional augmentation (SMOTE) to a cutting-edge tabular denoising diffusion probabilistic model (TabDDPM). Findings show that TabDDPM generates synthetic compositions with high distributional fidelity to the experimental data, closely reproducing the non-linear, multi-modal feature distributions of the high-entropy system. The best classifier’s observed test accuracy increased from an unaugmented baseline of 81.37 to 85.47%; however, this difference was not statistically significant (McNemar’s test, <i>p</i> &gt; 0.05), so the principal and statistically robust benefit of the framework lies in its superior distributional fidelity relative to conventional linear oversampling. SHAP-based interpretability analysis shows that the mean atomic radius and valence electron concentration (VEC) dynamics are the main physical factors that control phase formation. This study demonstrates that diffusion-based generative enhancement is a promising approach for expediting data-driven materials discovery, particularly through its ability to faithfully capture the complex thermodynamic feature distributions of high-entropy systems.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Effect of modulation ratio and modulation period on mechanical and tribological properties of Ti–TiN–Ta–TaN multilayer films 调制比和调制周期对Ti-TiN-Ta-TaN多层膜力学和摩擦学性能的影响
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-23 DOI: 10.1007/s12034-026-03729-x
FENG LU, JUNRAN GAO, TONGXIANG ZHENG
{"title":"Effect of modulation ratio and modulation period on mechanical and tribological properties of Ti–TiN–Ta–TaN multilayer films","authors":"FENG LU,&nbsp;JUNRAN GAO,&nbsp;TONGXIANG ZHENG","doi":"10.1007/s12034-026-03729-x","DOIUrl":"10.1007/s12034-026-03729-x","url":null,"abstract":"<div><p>TiN films exhibit high hardness, wear, and corrosion resistance. They are commonly used in cutting tools, medical equipment, aerospace components, and automotive components. However, metal nitride films still cannot meet some work requirements. Compared to monolayer nitride films, multilayer films have critical applications in the fields of mechanical engineering and surface films because of their excellent mechanical, corrosion, and tribological properties. Ti–TiN–Ta–TaN multilayer films with different modulation ratios (TiN-to-TaN monolayer thickness ratio) and modulation periods were prepared by magnetron sputtering. The effects of the parameters on the microstructure, mechanical properties, and tribological behavior of the films were systematically investigated. Research indicates that optimizing the modulation ratio can balance the high hardness of TiN and the strong toughness of TaN. When the modulation ratio is 4:1, the film exhibits optimal mechanical properties. It achieves a hardness of 27.38 GPa and an elastic modulus of 260.06 GPa. The modulation period affects the hardness and toughness of the films. The hardness of the films reaches the maximum value when the modulation period is 125 nm (29.06 GPa). In addition, the smaller modulation period effectively refines the grains and inhibits the growth of columnar crystals. As a result, the coefficient of friction (0.27) and the wear rate (1.82 × 10<sup>−6</sup> mm<sup>3</sup>/Nm).</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149034790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Enhanced thermal, electrical and mechanical properties of silica-doped PMMA-based polymer gel electrolytes containing LiN(CF3SO2)2 含LiN(CF3SO2)2的二氧化硅掺杂pmma基聚合物凝胶电解质的热、电、机械性能增强
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-21 DOI: 10.1007/s12034-026-03736-y
NARINDER ARORA, VINEY SHARMA, SIMRANJIT SINGH, VIVEK TALWAR, RAJIV KUMAR, SUNAINA VERMA, RAJESH KUMAR
{"title":"Enhanced thermal, electrical and mechanical properties of silica-doped PMMA-based polymer gel electrolytes containing LiN(CF3SO2)2","authors":"NARINDER ARORA,&nbsp;VINEY SHARMA,&nbsp;SIMRANJIT SINGH,&nbsp;VIVEK TALWAR,&nbsp;RAJIV KUMAR,&nbsp;SUNAINA VERMA,&nbsp;RAJESH KUMAR","doi":"10.1007/s12034-026-03736-y","DOIUrl":"10.1007/s12034-026-03736-y","url":null,"abstract":"<div><p>Nano-dispersed polymer gel electrolytes (ND-PGEs) based on polymethylmethacrylate (PMMA) were successfully synthesized via a gelation method using polar aprotic solvents: propylene carbonate (PC) and N,N-dimethylformamide (DMF) in volume ratios of 1:1 and 2:1. Silica (SiO<sub>2</sub>) nanoparticles were incorporated as a reinforcing filler and lithium bis(trifluoromethanesulfonyl)imide (LiN(CF<sub>3</sub>SO<sub>2</sub>)<sub>2</sub>) served as the conducting salt. Fourier-transform infrared (FTIR) spectroscopy confirmed the complexation and interaction among the system's components, including the polymer matrix, solvents, salt and silica. Thermal stability and compositional compatibility were evaluated using thermogravimetric analysis (TGA) and differential thermogravimetry (DTG), revealing good thermal resilience and pointing toward the compatibility of such a system. Rheological behavior assessed through dynamic mechanical analysis (DMA) demonstrated enhanced mechanical strength in PGEs containing a PC:DMF ratio of 2:1, as evidenced by higher storage and loss moduli. Ionic conductivity was assessed on the basis of polymer, salt and silica nanoparticle content at room temperature (298 K) as well as across a temperature range of 283–343 K. Silica-reinforced PGEs attained ionic conductivity with a maximum value in the range of mS/cm and its high ionic transference number (~0.952), indicating predominant ionic conduction. Notably, the conductivity remained stable over the studied temperature range, indicating the system may have potential applicability in high-performance energy devices like high-energy batteries, supercapacitors, electrochromic displays and sensors.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149034614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Exploring triphenylamine, carbazole, phenothiazine, and phenoxazine donors with thiophene-based π-spacer dye sensitizers for dye-sensitized solar cells 探索三苯胺、咔唑、吩噻嗪和吩恶嗪给体与噻吩基π-间隔染料敏化剂在染料敏化太阳能电池中的应用
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-21 DOI: 10.1007/s12034-026-03765-7
Ridhima Chaudhary,  Jahina, Prabhakar Chetti
{"title":"Exploring triphenylamine, carbazole, phenothiazine, and phenoxazine donors with thiophene-based π-spacer dye sensitizers for dye-sensitized solar cells","authors":"Ridhima Chaudhary,&nbsp; Jahina,&nbsp;Prabhakar Chetti","doi":"10.1007/s12034-026-03765-7","DOIUrl":"10.1007/s12034-026-03765-7","url":null,"abstract":"<div><p>This research examines the performance of dye-sensitized solar cells (DSSCs) incorporating triphenylamine, carbazole, phenothiazine, and phenoxazine as donor units, paired with benzotriazine as an internal acceptor and thiophene-based π-spacers within a D–A′–π–A framework. Using density functional theory (DFT) and time-dependent DFT (TDDFT), we investigated their geometric and electronic properties, light absorption behavior, and power conversion efficiency (PCE). The results indicate that modifications in dye design affect the HOMO and LUMO levels, altering the energy gap and shifting the absorption spectra. Furthermore, the optoelectronic properties, including the adsorption behavior and binding energies of the photosensitizer dyes on a TiO<sub>2</sub> cluster, were analyzed, and the results indicate that the reported dyes are strongly adsorbed on the TiO<sub>2</sub> surface. PT3 shows the highest estimated power conversion efficiency (PCE) of 6.06%, which should be interpreted as a comparative indicator.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149034615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Interfacial charge transport enhancement in microwave-synthesized WO3/NiO nanocomposites for advanced supercapacitors 微波合成WO3/NiO纳米复合材料在先进超级电容器中的界面电荷输运增强
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-21 DOI: 10.1007/s12034-026-03763-9
R ROSHIKAA, T PRAKASH, R RAMESH
{"title":"Interfacial charge transport enhancement in microwave-synthesized WO3/NiO nanocomposites for advanced supercapacitors","authors":"R ROSHIKAA,&nbsp;T PRAKASH,&nbsp;R RAMESH","doi":"10.1007/s12034-026-03763-9","DOIUrl":"10.1007/s12034-026-03763-9","url":null,"abstract":"<div><p>A WO<sub>3</sub>/NiO nanocomposites was successfully synthesized via a facile microwave-assisted method, and its structural and electrochemical properties were systematically studied for supercapacitor applications. XRD results confirmed the formation of crystalline monoclinic WO<sub>3</sub> and cubic NiO phases, while FTIR analysis revealed strong metal–oxygen interactions. SEM images showed a clear morphological evolution with microwave irradiation, where the optimized sample (S4) exhibited highly dispersed, porous nanoparticles with reduced agglomeration and enhanced surface area. Electrochemical studies using cyclic voltammetry (CV) and galvanostatic charge–discharge (GCD) demonstrated typical pseudocapacitive behavior with prominent redox peaks. Among all samples, S4 delivered the highest specific capacitance of ~1523 F g<sup>−1</sup> at low current density and maintained superior rate capability. The enhanced performance is attributed to improved conductivity and a porous nanostructure facilitating efficient ion diffusion and charge transfer. The electrode also exhibited good cycling stability, retaining ~75–77% capacitance after 5000 cycles. Overall, the results demonstrate that microwave-assisted synthesis effectively tailors the structural and electrochemical properties of WO<sub>3</sub>/NiO nanocomposites, making them promising candidates for high-performance supercapacitor applications.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149034688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Dual-mode operation of solution-combustion-derived nonstoichiometric PrNi0.5Co0.5O3−δ oxygen electrode for direct 8YSZ-based RSOFCs 溶液-燃烧衍生非化学计量PrNi0.5Co0.5O3−δ氧电极的双模式操作
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-21 DOI: 10.1007/s12034-026-03752-y
Sreelakshmi Ambili, Packiaraj Rajagopal, Naeemakhtar Momin, Viswabaskaran Viswanathan, Senthil Kumar Selvaraj, Aruna Singanahalli Thippareddy
{"title":"Dual-mode operation of solution-combustion-derived nonstoichiometric PrNi0.5Co0.5O3−δ oxygen electrode for direct 8YSZ-based RSOFCs","authors":"Sreelakshmi Ambili,&nbsp;Packiaraj Rajagopal,&nbsp;Naeemakhtar Momin,&nbsp;Viswabaskaran Viswanathan,&nbsp;Senthil Kumar Selvaraj,&nbsp;Aruna Singanahalli Thippareddy","doi":"10.1007/s12034-026-03752-y","DOIUrl":"10.1007/s12034-026-03752-y","url":null,"abstract":"<div><p>Phase-pure orthorhombic PrNi<sub>0.5</sub>Co<sub>0.5</sub>O<sub>3−δ</sub> (PNCO), a triple-conducting perovskite oxygen electrode material considered a promising alternative to conventional oxygen electrodes for reversible solid oxide fuel cells (RSOFCs), was synthesized using the solution combustion method. The synthesized powder exhibited a bimodal particle-size distribution with an average agglomerated particle size of ~0.24 µm. Iodometric titration revealed an oxygen non-stoichiometry (δ) of 0.09. PNCO exhibited an electrical conductivity of 303 S cm<sup>−1</sup> at 700°C, arising from the mixed valence states of Pr<sup>3+</sup>/Pr<sup>4+</sup>, Ni<sup>2+</sup>/Ni<sup>3+</sup>, and Co<sup>2+</sup>/Co<sup>3+</sup>, as confirmed by X-ray photoelectron spectroscopy (XPS). The average thermal expansion coefficient (TEC) of PNCO was 16.5 × 10<sup>−6</sup> K<sup>−1</sup>. A fabricated NiO–8YSZ|8YSZ|PNCO button cell exhibited a peak power density of 78 mW cm<sup>−2</sup> at 800 °C in fuel cell mode and produced 0.732 sccm cm<sup>−2</sup> of H<sub>2</sub> in electrolyzer mode. Notably, the PNCO oxygen electrode exhibited a polarization resistance of 14.06 Ω cm<sup>2</sup>, nearly three times lower than that of the conventional lanthanum strontium manganite (LSM) oxygen electrode (53 Ω cm<sup>2</sup>) measured under identical conditions. These results demonstrate that PNCO is a highly active mixed ionic–electronic conductor (MIEC). Furthermore, reactivity studies between PNCO and 8YSZ conducted at 1150 °C for 2 h, reported here for the first time, revealed the formation of NiO and tetragonal ZrO<sub>2</sub> phases.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149034690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Simulation of phase transition from graphite to nanodiamond 石墨到纳米金刚石相变的模拟
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-16 DOI: 10.1007/s12034-026-03726-0
Jiayang Gu, Ruiqi Li, Song Chen, Fuhui Ma, Xiaoming Xue
{"title":"Simulation of phase transition from graphite to nanodiamond","authors":"Jiayang Gu,&nbsp;Ruiqi Li,&nbsp;Song Chen,&nbsp;Fuhui Ma,&nbsp;Xiaoming Xue","doi":"10.1007/s12034-026-03726-0","DOIUrl":"10.1007/s12034-026-03726-0","url":null,"abstract":"<div><p>In this study, the finite difference method was used to calculate the temperature distribution on the surface of graphite irradiated by laser. The effect of the phase transition mechanism is also discussed. An optimized graphite structure was simulated using the molecular dynamics method with the density functional theory (DFT). The bonding condition of the carbon atom was investigated based on the band gap obtained from the density of states (DOS) through energy coupling. The sp<sup>3</sup> bond, which distinguishes diamond and graphite, is also discussed. With increasing laser energy, the free electrons in carbon atoms move more easily into the bonding molecular orbital, which enhances the polarity of sp<sup>3</sup> bond and improves the performance of conversion from sp<sup>2</sup> bond into sp<sup>3</sup>.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
In situ material extrusion of polymer composites reinforced with continuous carbon, glass, and jute fibers: Mechanical characterization and sustainability assessment 用连续碳、玻璃和黄麻纤维增强的聚合物复合材料的原位材料挤压:机械特性和可持续性评估
IF 2.1 4区 材料科学
Bulletin of Materials Science Pub Date : 2026-09-11 DOI: 10.1007/s12034-026-03674-9
Jaydeep R Shah, Shashank Thanki
{"title":"In situ material extrusion of polymer composites reinforced with continuous carbon, glass, and jute fibers: Mechanical characterization and sustainability assessment","authors":"Jaydeep R Shah,&nbsp;Shashank Thanki","doi":"10.1007/s12034-026-03674-9","DOIUrl":"10.1007/s12034-026-03674-9","url":null,"abstract":"<div><p>This study presents a comprehensive investigation of <i>in situ</i> continuous fiber reinforcement within Material Extrusion (MEX) systems, with a dual focus on mechanical performance and environmental impact. By integrating three polymers, PLA, ABS, and PETG, with three distinct fibers, carbon, glass, and jute, the research evaluates both mechanical properties and sustainability metrics. A modified nozzle and extrusion mechanism were employed to assess the influence of printing raster direction, fiber type, and polymer matrix on the resulting composite structures. Notably, carbon-fiber reinforcement (5% volume fraction) yielded tensile strength improvements of ~110%, 88%, and 90% for PLA, PETG, and ABS, respectively. Glass-fiber reinforcement (25% volume fraction) demonstrated improvements of 241%, 219%, and 218% for PLA, PETG, and ABS, respectively. Jute-fiber reinforcement (25% volume fraction) achieved improvements of 95%, 80%, and 75% for PLA, PETG, and ABS, respectively, all compared to their unreinforced counterparts at a 0° raster direction. Scanning electron microscopy (SEM) revealed optimal fiber dispersion and bonding within the PETG matrix, highlighting its potential as a sustainable and high-performance composite material. The sustainability analysis underscores PLA's suitability for low-temperature applications and identifies jute fibers as a highly eco-friendly reinforcement option. This work advances the understanding of sustainable composite materials, positioning PETG–jute fiber composites as promising candidates for environmentally responsible, high-performance 3D-printed structures.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"49 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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