Materials Chemistry and Physics最新文献

{"title":"Comparative physicochemical characterization of cellulose extracted from Napier grass, bamboo, oil palm fronds, and empty fruit bunches","authors":"Nurul Hidayah Abdullah ,&nbsp;Syazmi Zul Arif Hakimi Saadon ,&nbsp;Siti Nor Adibah Mustapha ,&nbsp;Aina Maisarah Mohammad Azizi ,&nbsp;Aina Syamimi Yusoff ,&nbsp;Nurhayati Rashid ,&nbsp;Surrya Shovanesh A.L. Ganesh ,&nbsp;Azry Borhan ,&nbsp;Noridah Binti Osman","doi":"10.1016/j.matchemphys.2025.131527","DOIUrl":"10.1016/j.matchemphys.2025.131527","url":null,"abstract":"<div><div>This paper investigates and compares various cellulose extraction methods applied to different raw materials, including Napier grass, bamboo, oil palm empty fruit bunches (OPEFB), and oil palm fronds (OPF). The study employed distinct sample preparation and cellulose extraction techniques. FTIR analysis revealed that almost all lignin and most hemicellulose were eliminated after chemical treatment. XRD analysis showed that cellulose samples extracted from bamboo and OPF exhibited the highest crystallinity index, around 61–62 %, compared to Napier stems and OPEFB, which had lower crystallinity, around 51–59 %. Nevertheless, all methods produced cellulose with crystallinity above 50 %, regardless of the raw materials or extraction techniques. Additionally, SEM analysis of raw and treated bamboo was performed to investigate morphology before and after the extraction process. This analysis revealed that the irregular structure of bamboo transformed into fibril bundles associated with cellulose fibers following chemical treatment. ANOVA results confirm that feedstock type significantly affects cellulose yield (P = 0.0016, F = 11.14), with 83.19 % of its variability explained by the model (R² = 0.8319). In contrast, its effect on the crystallinity index is moderate (F = 3.54, P = 0.0535), explaining 61.11 % of the variation (R² = 0.6111). This study provides insights into extracting high-crystallinity cellulose while minimizing chemical usage, reducing waste, and improving adaptability across biomass sources for sustainable industrial and environmental applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131527"},"PeriodicalIF":4.7,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119123","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":"Sustainable water treatment using CuO Cocatalyst–loaded Zr-doped Fe2O3 nanocomposite for oxidant-free photocatalytic degradation of Orange II dye and E. coli inactivation","authors":"Seong Hui Kim ,&nbsp;Periyasamy Anushkkaran ,&nbsp;Weon-Sik Chae ,&nbsp;Hyun Gyu Kim ,&nbsp;Hyun Hwi Lee ,&nbsp;Jum Suk Jang","doi":"10.1016/j.matchemphys.2025.131552","DOIUrl":"10.1016/j.matchemphys.2025.131552","url":null,"abstract":"<div><div>Photocatalytic dye degradation and bacterial inactivation are considered potentially effective approaches to mitigate the adverse effects of hazardous pollutants and biohazards on human health. Hence, we aim to investigate the synthesis, kinetics of adsorption and photocatalytic performance of a CuO-cocatalyst-loaded Zr-doped Fe₂O₃ nanocomposite (1-CuO/Zr-HT) in the context of its effectiveness against Orange II dye and <em>E. coli</em> without the addition of an oxidant. Zr-doping was achieved by <em>in-situ</em> hydrothermal and a subsequent wet impregnation method was employed for CuO cocatalyst loading. The maximum adsorption capacity (<em>q</em>_e) was determined to be 8.395 mg/g for the optimized 1-CuO/Zr-HT, which attained a degradation efficiency of 95.9% for Orange II within 150 min. CuO-loading enhanced the specific surface area as well as decreased the pore volume, which are responsible for enhanced active sites for effective photocatalytic reaction. We investigated the orange II dye degradation with varying adsorbent dosage, initial dye concentration and initial pH. The results of the scavenger test and mechanistic evaluation revealed that the degradation of Orange II is attributed to the holes, ^•O₂⁻ and ^•OH produced during the photocatalytic process. The Orange II elimination process by 1-CuO/Zr-HT followed a pseudo-second order (PSO) kinetic parameter with a correlation coefficient (R²) of 0.99972. Furthermore, the 2-CuO/Zr-HT nanocomposite achieved a deactivation rate of 99.1% for <em>E. coli</em> after 120 min of illumination. The results illustrate the effectiveness of the suggested strategy for the decomposition of Orange II dye in water, indicating its potential as a viable and environmentally sustainable solution for the remediation of organic/antibiotic-contaminated water.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131552"},"PeriodicalIF":4.7,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106806","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":"Sustained-release microneedle system based on PCL/PLA and cerium/zinc-doped bioactive glass for gastric ulcer repair","authors":"Junqin Mao ,&nbsp;Yutong Zhang ,&nbsp;Tao Shen ,&nbsp;Qiuyu Zeng ,&nbsp;Wanli Zhang ,&nbsp;Xinyu Zhang ,&nbsp;Qiang Liu ,&nbsp;Heng Zheng ,&nbsp;Guoyu Lv","doi":"10.1016/j.matchemphys.2025.131584","DOIUrl":"10.1016/j.matchemphys.2025.131584","url":null,"abstract":"<div><div>As gastric ulcers remain a significant clinical challenge, this study presents the development of a flexible microneedle system based on cerium/zinc-doped bioactive glass (CeZnBG) and a PCL/PLA matrix for targeted ulcer therapy. The design leverages the synergistic antioxidant and antibacterial properties of CeZnBG, combined with the localized drug delivery capability of microneedles, to enhance ulcer healing. CeZnBG was synthesized via high-temperature sintering at various temperatures (950 °C, 1050 °C, 1150 °C, and 1250 °C), and subsequently incorporated into PCL/PLA microneedles (PCMN) at doping concentrations of 0.5 %, 1.5 %, and 2.5 % to form composite materials. The structural and physicochemical characteristics of the CeZnBG-PCMN, were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), Energy Dispersive X-ray Spectroscopy (EDS), mechanical properties, differential scanning calorimetry (DSC), and X-ray photoelectron spectroscopy (XPS). In vitro assays, including ROS scavenging and cytocompatibility, were used to assess the bioactivity of the composites. The results demonstrated that PCMN containing 1.5 % CeZnBG maintained excellent cytocompatibility (with relative cell viability exceeding 80 %) while exhibiting notable antibacterial performance, indicating promising potential for targeted gastric ulcer repair.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131584"},"PeriodicalIF":4.7,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119124","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":"Development of bimetallic g-C3N4 nanocatalysts for efficient organic dye catalytic ozonation and antibacterial activities","authors":"Bekri Zerrouk ,&nbsp;Adel Mokhtar ,&nbsp;Soumia Abdelkrim ,&nbsp;Amina Sardi ,&nbsp;Mohammed Hachemaoui ,&nbsp;Rachida Rahmani ,&nbsp;Bouhadjar Boukoussa ,&nbsp;Gianluca Viscusi ,&nbsp;Mohamed Sassi ,&nbsp;Mohamed Abboud","doi":"10.1016/j.matchemphys.2025.131572","DOIUrl":"10.1016/j.matchemphys.2025.131572","url":null,"abstract":"<div><div>The catalytic ozonation performance of g-C₃N₄@Cu@Ag and g-C₃N₄@Cu@Ni nanocatalysts was systematically evaluated for the degradation of methylene blue (MB) and methyl orange (MO). The catalysts were successfully synthesized through a simple one-step thermal calcination of melamine with the corresponding metal nitrates. Their morphology, crystallinity, and composition were characterized using X-ray powder diffraction (XRD), scanning electron microscopy (SEM), Fourier-transform infrared (FTIR), Raman spectroscopy, and Energy-dispersive X-ray (EDS), which confirmed the formation of porous nanosheets with uniform metal dispersion and well-integrated CuO, AgO, and NiO phases. The g-C₃N₄@Cu@Ag catalyst exhibited outstanding performance with 95 % MO removal (k = 0.045 min⁻¹) under alkaline conditions, achieving 80.23 % mineralization efficiency after four reuse cycles, with minimal loss due to intermediate adsorption and partial metal leaching. In addition to dye degradation, g-C₃N₄@Cu@Ag demonstrated broad antimicrobial activity. It produced inhibition zones of 1.40 cm (Enterococcus), 1.25 cm (Bacillus cereus), 1.00 cm (K. pneumoniae and Pseudomonas), and significant antifungal action with 5.0 cm against Aspergillus niger and 4.2 cm against Candida albicans. In contrast, pristine g-C₃N₄ and g-C₃N₄@Cu@Ni showed negligible inhibition. These results highlight the intrinsic Cu–Ag–g-C₃N₄ synergy in enhancing ozone activation and hydroxyl radical generation, while conferring dual functionality, efficient catalytic ozonation and potent antimicrobial effects, making g-C₃N₄@Cu@Ag a promising multifunctional material for sustainable wastewater treatment.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131572"},"PeriodicalIF":4.7,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119178","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":"Enhanced cortical bone formation ability and antibacterial properties of silica-substituted octacalcium phosphate blocks through silver loading","authors":"Yuki Sugiura ,&nbsp;Fumiko Ono ,&nbsp;Masakatsu Nohara ,&nbsp;Mai Funabiki ,&nbsp;Kenji Kutara ,&nbsp;Teppei Kanda ,&nbsp;Etsuko Yamada ,&nbsp;Kazuo Oowada ,&nbsp;Masanori Horie","doi":"10.1016/j.matchemphys.2025.131575","DOIUrl":"10.1016/j.matchemphys.2025.131575","url":null,"abstract":"<div><div>Some major challenges faced in current bone substitutes are infection and poor bone regeneration capacity. Skeletal diseases, the associated postoperative infections, and the risk of bone regeneration failure are increasing because of the increase in the global aging population. We have developed materials for bone regeneration that were based on octacalcium phosphate (OCP), which is a highly biocompatible major inorganic component of immature bones, using the ionic insertion method. Herein, we developed functional OCP blocks by introducing silica and Ag in the OCP crystal structure and evaluated their bone regeneration capacity. Similar to OCPs containing only Ag, Ag-substituted OCP-silica blocks (OCP-silica:Ag blocks) exhibited crucial contact antimicrobial activity against <em>Staphylococcus aureus</em>. The bone regeneration capacity of OCP-silica:Ag blocks implanted into bone defects created in rabbit femurs was comparable with that of OCP-silica blocks, with a remarkably higher bone attachment. In particular, they exhibited a critical cortical bone regeneration, which was not observed when OCP-silica blocks were used. These results reveal that, unlike the Ag phosphate coating on the surface of carbonate apatite introduced in previous studies, the Ag addition to OCP crystals introduces antibacterial properties and enhances the OCP bone regeneration capacity.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131575"},"PeriodicalIF":4.7,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155565","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 graphitic carbon nitride for ultracapacitor electrode application through nanocompositing with SnO2 and WO3","authors":"Peter Kganyago ,&nbsp;Messai Mamo ,&nbsp;Edwin T. Mombeshora ,&nbsp;Patrick G. Ndungu","doi":"10.1016/j.matchemphys.2025.131566","DOIUrl":"10.1016/j.matchemphys.2025.131566","url":null,"abstract":"<div><div>Supercapacitors are a promising and necessary pillar that can aid the full-fledged adoption of intermittent renewable energy resources and emerging portable technologies. The performance of supercapacitors largely depends on the physicochemical properties of the electrode materials, which are centred on design and composition. The g-C₃N_4, as a 2D graphitic material, has long been recognised as a suitable electrode material for supercapacitors due to readily available sources. However, limited electro-active surfaces and low conductivities have posed significant challenges. Modifying physicochemical properties through compositing has emerged as a suitable approach to enhance their applicability in energy storage by generating hybrid electrode types. In this context, the current work investigated SnO₂ nanoparticles and WO₃ nanorods as enhancers of g-C₃N₄ nanosheets in binary (WO₃-g-C₃N₄ and SnO₂-g-C₃N₄) and ternary (SnO₂-WO₃-g-C₃N₄) nanocomposites for applications in supercapacitor electrodes. Properties were synergistically tailored; for instance, charge transfer resistance of SnO₂-WO₃-g-C₃N₄, g-C₃N₄, SnO₂-g-C₃N₄, and WO₃-g-C₃N₄ were 1.55, 1.26, 0.8 and 0.48 Ω, respectively. Consequently, incorporation of SnO₂ and WO₃ amplified energy storage by 119% and 172% in binary nanocomposites, while the ternary nanocomposites showed an improvement of 192%. The SnO₂-g-C₃N₄, WO₃-g-C₃N₄ and SnO₂-WO₃-g-C₃N₄ materials attained cycle stability of 70, 96, and 50%, respectively, after 2000 cycles. Other key synergism attributes from the work include morphological transformations that enhanced structural rigidity, intimate connectivity through chemical linkages, improved electro-active surfaces, and additional pseudo-capacitive contributions in the nanocomposites. The studied nanocomposites highlight that g-C₃N₄ can be favourably tuned in this manner and pave the way for significant potential in sustainable electrodes for abundant, clean, and renewable electrochemical energy.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131566"},"PeriodicalIF":4.7,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155464","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":"A novel superior corrosion resistance and spot-weldable polyimide-polyaniline composite coating for low alloy mild steel","authors":"Suryakanta Nayak ,&nbsp;Sukanta Badaik ,&nbsp;Tapan Kumar Rout ,&nbsp;Suman Patra ,&nbsp;Amar Nath Bhagat","doi":"10.1016/j.matchemphys.2025.131564","DOIUrl":"10.1016/j.matchemphys.2025.131564","url":null,"abstract":"<div><div>In this work, we synthesized conducting polyaniline emeraldine salt (PANI-ES), which was subsequently used for the in-situ synthesis of a semiconducting, spot-weldable polyamic acid–PANI-ES (PAA–PANI-ES) composite coating. The PAA–PANI-ES coating was applied to mild steel using an automatic bar coater, which, upon drying, formed a uniform polyimide–PANI-ES (PI–PANI-ES) coating with a thickness of approximately 10 ± 2 μm. The PI–PANI-ES-coated steel substrates were spot-weldable, whereas substrates coated with pure PI were not spot-weldable, due to its insulating nature. We achieved superior corrosion resistance on mild steel substrates (&gt;500 h, 5 % red rust) using the PI–PANI-ES coating, compared to ∼120 h (5 % red rust) for the pure PI coating. Both pure PI and PI–PANI-ES coating systems exhibited excellent adhesion to the mild steel substrate and successfully passed the required forming tests. Additionally, both types of coatings showed strong adhesion to polyester-based powder paint. The incorporation of conducting PANI-ES powder into the PI matrix enhanced the corrosion resistance and AC conductivity of the coating system. Owing to its excellent corrosion resistance, flexibility/stretchability, spot-weldability, and post-paintability, this coating can be used in a wide range of ready-to-paint applications, including appliances and general engineering industries.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131564"},"PeriodicalIF":4.7,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106812","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":"Investigation of magnetic and optical properties of Rb2AgMoX6 (X = F, I) for spintronic and energy harvesting applications","authors":"Muhammad Adnan ,&nbsp;Muhammad Yaseen ,&nbsp;Muhammad Zafarullah Kazim ,&nbsp;Shatha A. Aldaghfag ,&nbsp;Sidra Sarfraz ,&nbsp;Muhammad Samran ,&nbsp;Imed Boukhris ,&nbsp;Imen Kebaili","doi":"10.1016/j.matchemphys.2025.131563","DOIUrl":"10.1016/j.matchemphys.2025.131563","url":null,"abstract":"<div><div>Herein, we have investigated the phase stability, optical, electronic, magnetic, and thermoelectric characteristics of Rb₂AgMoX₆ (X = F, I) halide double perovskites (HDPs) by using density functional theory calculations. The cubic structure of the HDPs has been verified through a comprehensive analysis of their octahedral factor and tolerance factor. The calculated negative formation energies (−5.363/-3.735 eV for Rb₂AgMoF₆ and Rb₂AgMoI₆, correspondingly) confirm the thermodynamic stability of both Halides. Electronic bands of Rb₂AgMoX₆ (X = F, I) revealed the magnetic semiconducting states in both compounds by employing modified Becke–Johnson exchange potential and spin-orbit coupling. Rb₂AgMoF₆ and Rb₂AgMoI₆ has a bandgaps of 3.86/3.91 and 0.97/0.94 eV in spin-up/spin-down, respectively. The analysis of optical parameters shows that both Rb₂AgMoF₆ and Rb₂AgMoI₆ have maximum absorption in UV region with absorption coefficients of 15.94 x 10⁵/40.37 x 10⁵ cm⁻¹, correspondingly. Moreover, temperature-dependent TE characteristics revealed the figure of merit values of 0.80/0.72 for Rb₂AgMoF₆ and Rb₂AgMoI₆, correspondingly. Overall, results indicated that investigated HDPs are promising materials for the optoelectronic, spintronic and TE devices applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131563"},"PeriodicalIF":4.7,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119262","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":"High-capacity MoS2@PDMAEMA-Li+ nanoscrolls for advanced lithium batteries: Design, experimental study, and theoretical validation","authors":"Oksana Balaban ,&nbsp;Natalia Mitina ,&nbsp;Vasil Garamus ,&nbsp;Orest Hryhorchak ,&nbsp;Oleh Izhyk ,&nbsp;Alexander Zaichenko","doi":"10.1016/j.matchemphys.2025.131557","DOIUrl":"10.1016/j.matchemphys.2025.131557","url":null,"abstract":"<div><div>A new approach to the controlled synthesis of polymer/inorganic nanocomposite of poly(dimethylaminoethyl methacrylate) (PDMAEMA) coated MoS₂ nanoscrolls containing electrostatically bound Li ⁺ cations within the polymeric shell is considered. The method is based on the adsorption of Cu²⁺ coordinated metal complex molecules onto MoS₂ nanoparticle surfaces, followed by surface-initiated radical graft polymerization of PDMAEMA, yielding scrolled core–shell nanostructures. The PDMAEMA shell effectively immobilizes Li⁺ ions via coordination with nitrogen atoms in tertiary amino groups. Structural and physicochemical characterization by TEM, DLS, XRD, SAXS, elemental analysis, and electrochemical impedance spectroscopy (EIS) confirms the formation and effectiveness of the nanocomposites. Systematic variation of MoS₂ core morphology and PDMAEMA–Li ⁺ shell thickness enables tuning of electrochemical performance. Monodisperse and stable MoS₂ cores with an average diameter of ∼75 nm were obtained at pH 7.8. The dependence of Gibbs’ energy changes of the intercalation reaction on the coating thickness was studied. The nanocomposites exhibit Li⁺ diffusion coefficients (∼10⁻¹² cm² s⁻¹), which are nearly one order of magnitude higher than those of pristine MoS₂. The specific capacity of the optimized nanocomposite with shell thickness of 45.4 Å reaches 5339 mA h g⁻¹, significantly exceeding that of pristine MoS₂ (2769 mA h g⁻¹). This enhancement is attributed to the encapsulating polymeric shell, which increases the interfacial potential barrier and thus eliminates surface states under the Fermi level. Fermi–Dirac based theoretical approximation supports this mechanism, indicating that the elimination of these surface states can nearly double the discharge capacity, in agreement with experimental data. These findings offer a promising strategy for the rational design of next-generation high-performance materials for lithium-ion batteries.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131557"},"PeriodicalIF":4.7,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106814","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":"Tuning the physical properties of novel MAX phase Zr3CdC2 under hydrostatic pressure for industrial applications","authors":"M. Ibrahim,&nbsp;Tanvir Khan,&nbsp;F. Parvin","doi":"10.1016/j.matchemphys.2025.131554","DOIUrl":"10.1016/j.matchemphys.2025.131554","url":null,"abstract":"<div><div>In this study, we investigate the structural, elastic, mechanical, electronic, optical, and thermal properties of the newly synthesized 312 MAX phase compound Zr₃CdC₂ under hydrostatic pressure ranging from 0 to 30 GPa using density functional theory (DFT). The compound is confirmed to be structurally, mechanically, and dynamically stable throughout this pressure range. Analysis of the calculated elastic moduli indicates that Zr₃CdC₂ is inherently ductile at ambient pressure. Its ductility, and consequently its machinability, improves progressively with increasing pressure, which is advantageous for industrial applications. The fracture toughness of Zr₃CdC₂ increases linearly within the studied pressure range, further enhancing its potential for heavy-duty structural and engineering applications. Three-dimensional plots of the elastic moduli illustrate significant elastic anisotropy up to 30 GPa. Electronic band structure and density of states (DOS) calculations confirm the metallic character of Zr₃CdC₂, with a notable decrease in the DOS at the Fermi level as pressure increases. The electronic charge density distribution and Mulliken bond population analysis indicate the coexistence of both ionic and covalent bonding characteristics in Zr₃CdC₂. The analysis of the optical properties reveals pronounced anisotropy, which becomes more significant under applied pressure. The compound exhibits strong reflectivity in the infrared region (up to ∼98 %) and moderate reflectivity in the visible spectrum (ranging from 45 % to 60 %), indicating potential for applications in solar heat management. Additionally, it displays selective optical behavior in the ultraviolet region, suggesting wavelength-dependent interaction that may be useful for photonic or UV-filtering applications. Its high static refractive index further enhances its suitability for optical and optoelectronic device integration. Moreover, the combination of a high melting point and low thermal conductivity suggests that Zr₃CdC₂ is a promising candidate for deployment in extreme environments and as a thermal barrier coating material.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131554"},"PeriodicalIF":4.7,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106863","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}