Materials Chemistry and Physics最新文献

{"title":"In-situ growth of γ-Mn2O3 on activated carbon cloth for enhanced bifunctional electrocatalysis of ORR and OER","authors":"K.P. Jithul,&nbsp;B. Tamilarasi,&nbsp;Jay Pandey","doi":"10.1016/j.matchemphys.2025.130955","DOIUrl":"10.1016/j.matchemphys.2025.130955","url":null,"abstract":"<div><div>Developing cost-effective and high-performance electrocatalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is critical for advancements in metal-air batteries, proton exchange membrane PEM fuel cells, and water-splitting systems. These systems require highly active and stable electrocatalysts to enhance the ORR and OER performance to increase the device's efficiency. Herein, we report the synthesis of γ-Mn₂O₃ nanoparticles doped onto activated carbon cloth (A-CC) (γ-Mn₂O₃/A-CC) via simple and scalable hydrothermal process followed by annealing. This work investigates the potential of γ-Mn₂O₃/A-CC as a bifunctional electrocatalyst for ORR and OER in alkaline media. In ORR condition, the γ-Mn2O3/A-CC electrocatalyst exhibited half-wave potential (E_1/2) of 0.708 V, while in OER, the electrocatalyst exhibited overpotential of 522 mV at 10 mA cm⁻² and low Tafel slope of 40.6 mV dec⁻¹. The electrochemical performance of the synthesized catalysts is comparable to the state-of-the-art Pt/C and RuO₂/C electrocatalysts. This study provides a comprehensive understanding of the electrocatalytic activity of γ-Mn₂O₃/A-CC, highlighting its potential application in advanced energy conversion devices.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130955"},"PeriodicalIF":4.3,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882384","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":"Advanced modeling of Congo red dye adsorption using magnetic nanoparticles functionalized with jackfruit seed waste biomass: A contemporary modeling approach","authors":"V.C. Deivayanai,&nbsp;S. Karishma,&nbsp;P. Thamarai,&nbsp;A. Saravanan,&nbsp;P.R. Yaashikaa,&nbsp;A.S. Vickram","doi":"10.1016/j.matchemphys.2025.130947","DOIUrl":"10.1016/j.matchemphys.2025.130947","url":null,"abstract":"<div><div>In the past decades, the contamination of dye has been so high due to the disposal of the waste into the water without the knowledge of the destruction it causes to the ecosystem. This study delves into eliminating the Congo Red (CR) dye by adsorption employing magnetic nanoparticles coated with agro-waste biomass. Jackfruit seed waste is carbonized in high temperatures around 150 °C and acid washed to activate the biochar which is mixed with chemically synthesized magnetic nanoparticles, jackfruit magnetic nanoparticles (JMNPs). This is analyzed in a Scanning electron microscope (SEM) which confirms the needle shape and Fourier-transform infrared spectroscopy (FTIR) verifies the function group before and after CR dye removal. Brunauer Emmett-Teller (BET) is directed to check the porosity of the composite MNPs that are noted to be 75.5 m²/g. The novel JMNPs are used in the adsorption facilitating efficient dye removal and easy separation from the solution where the maximum removal rate is 96.11 %. Through modeling techniques, aims to comprehend the intricacies of the CR dye removal process where Freundlich isotherm and pseudo-second-order kinetic show a greater fit and optimize parameters to achieve maximal dye removal efficiency. The maximum multilayer dye adsorption capacity (q_m) was determined to be 257.9 at a pH 6 of and a temperature of 303K. The research outcomes hold promise for the expansion of low-priced production and eco-friendly strategies for mitigating dye contamination in wastewater, addressing both environmental concerns and industrial needs.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130947"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878453","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 bilayer zirconia ceramic blocks with distinct 3Y-TZP and 4Y-PSZ layers through double extrusion 3D printing","authors":"Patrick de Lima Gomes ,&nbsp;Isabela Santana de Oliveira ,&nbsp;Lucas Moreira Ferreira ,&nbsp;Carlos Nelson Elias ,&nbsp;Juliana Kelmy Macário Barboza Daguano ,&nbsp;Claudinei dos Santos","doi":"10.1016/j.matchemphys.2025.130925","DOIUrl":"10.1016/j.matchemphys.2025.130925","url":null,"abstract":"<div><div>In this study, bilayer zirconia ceramics blocks containing 3 mol.% and 4 mol.% of yttria were processed by an extrusion-based additive manufacturing process, using a double-extrusion 3D-system. The ceramic ink was prepared by a gel-like approach, using polyethylene glycol and Laponite® as gelling agents. Two gel-inks were prepared by adding 31 vol% ZrO₂ powders (3Y-TZP or 4Y-PSZ) and 2 vol% dibutylphthalate as rheological modifier. Disks and bars shaped samples were printed through cross-layer deposition at 10 mm/s printing speed and 0.63 mm nozzle diameter, within the first 4 layers of 3Y-TZP ink and another 4 layers of 4Y-PSZ ink. After drying, the samples underwent debinded at 1100°C-2h, followed by sintering at 1550°C-2h. XRD analysis with Rietveld refinement showed that both distinct layers of sintered material exhibited tetragonal and cubic ZrO₂ phases in different ratios. The sintered samples exhibited a relative density of approximately 91 %. The modulus of elasticity and hardness were measured using Vickers nanoindentation, with test loads varying between 1000 and 1960 mN. Microindentation Vickers test (9.81 N) also had been performed to obtain hardness and fracture toughness. Furthermore, 3-point bending test with respective Weibull's statistic was performed. In the 4Y-PSZ layer, the modulus of elasticity ranged from 131 GPa to 115 GPa, the hardness varied from 1229 HV to 924 HV by nanoindentation. For the 3Y-TZP layer, the modulus of elasticity ranged from 193 GPa to 182 GPa, while the hardness decreased from 1591 HV to 1272 HV. The microindentations results of 3Y-TZP layer reach 999.66 ± 88 HV while the 4Y-PSZ layer reach 908.89 ± 79 HV and fracture toughness of 5.25 ± 0.85 MPa m^1/2 and 4.07 ± 0.57 MPa m^1/2. The flexural strength ranging from 47 to 140 MPa, with a Weibull modulus of 5.1 and 10.9 for bottom face with 4Y-PSZ and 3Y-TZP respectively. Although the attained relative density is still below the desirable for structural applications, the results obtained here pave the way for the free-form processing of zirconia-based ceramics, with a compositional layered structure, using a material extrusion method.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130925"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882298","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":"Theoretical prediction and property evaluation of new two-dimensional materials: BeN4C8 and MgN4C8 sheets","authors":"Roya Majidi ,&nbsp;Mohaddeseh Saffari ,&nbsp;Ahmad I. Ayesh","doi":"10.1016/j.matchemphys.2025.130951","DOIUrl":"10.1016/j.matchemphys.2025.130951","url":null,"abstract":"<div><div>In the present study, new two-dimensional materials, denoted as BeN₄C₈ and MgN₄C₈ sheets, are predicted by density functional theory. This research focuses on the structural stability of these sheets by examining cohesive energy and phonon dispersion. The findings indicate that both BeN₄C₈ and MgN₄C₈ sheets demonstrate structural stability, evidenced by their negative cohesive energies and no imaginary frequencies in their phonon spectra. Herein, the thermal stability of these sheets is confirmed at temperatures beyond room temperature. We have also investigated the mechanical characteristics, calculating Young's modulus along with Poisson's ratio to understand their anisotropic behavior. The results reveal that BeN₄C₈ and MgN₄C₈ sheets can be the suitable candidates for applications in nanomechanics, especially when softer materials than graphene are required. The electronic properties of both materials are examined, highlighting their metallic characteristics. The study also delves into the optical properties of BeN₄C₈ and MgN₄C₈, studying their dielectric function, absorption coefficient, optical conductivity, and reflection coefficient across a range of photon energies. The results highlight significant enhancement in the optical response of the electromagnetic spectrum, suggesting that these materials have promising potential for applications in optoelectronic devices and energy harvesting technologies.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130951"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882383","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":"Application of red mud acid activation treatment leaching solution for preparation of functionalized layered double hydroxides","authors":"Luwen Tang ,&nbsp;Linjiang Wang ,&nbsp;Haiqing Qin ,&nbsp;Xinyu Wang","doi":"10.1016/j.matchemphys.2025.130950","DOIUrl":"10.1016/j.matchemphys.2025.130950","url":null,"abstract":"<div><div>The conventional metal recovery process is challenged by the polymetallic, low-concentration acid leachate derived from the acid activation treatment of red mud (RM). Since the elemental requirements for layered double hydroxide (LDH) synthesis are aligned with the ionic profile of these leachates, a sustainable circular strategy is proposed in this study to transform RM-derived acid leachate into functional LDH for heavy metal remediation. Complete dissolution of alkaline minerals and selective extraction of Ca²⁺ and Al³⁺ were enabled through optimization of HCl leaching parameters, while the dissolution of Fe, Si, and Ti was effectively suppressed. Subsequent synthesis optimization enabled near-complete metal mineralization (99.9 % efficiency) into LDH structures. Advanced characterization (XRD, FTIR, XPS) revealed the synthesized material (designated RM-LDH) was Ca₂Al-LDH with Fe³⁺/Ti⁴⁺ dopants in cationic layers, and exhibited enriched active sites through variable valence metal incorporation. The RM-LDH demonstrated exceptional adsorption capacities of 665.99 mg/g (Cd²⁺) and 369.5 mg/g (Cu²⁺), achieving rapid removal through isomorphic substitution of Ca²⁺ by heavy metals, coupled with hydroxyl coordination and electrostatic attraction. In multi-ion systems, RM-LDH displayed selective adsorption in the order: Fe³⁺ &gt; Cu²⁺ &gt; Cr³⁺ &gt; Zn²⁺ &gt; Cd²⁺ &gt; Co²⁺. This waste-to-resource strategy concurrently addresses RM valorization and heavy metal remediation.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130950"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878452","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 photoluminescence emission and pH sensitivity in oxygen-dominated functional group of highly stable Ti3C2Tx MXene","authors":"Sheetal Sharma ,&nbsp;Manoj Kumar Gupta ,&nbsp;Vinod Kumar Singh","doi":"10.1016/j.matchemphys.2025.130874","DOIUrl":"10.1016/j.matchemphys.2025.130874","url":null,"abstract":"<div><div>Transition metal carbides, commonly known as MXenes, represent a promising family of two-dimensional nanomaterials characterized by diverse surface functional groups that vary with the synthesis method. This study investigates the enhanced luminescence of MXene nanosheets, increasing photoluminescence intensity due to improved charge transfer, and the influence of pH on the photoluminescence excitation spectrum of <span><math><mrow><msub><mrow><mi>Ti</mi></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mi>C</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub></mrow></math></span> MXene, which features oxygen-dominated functional groups. The <span><math><mrow><msub><mrow><mi>Ti</mi></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mi>C</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub></mrow></math></span> MXene was well-synthesized using hydrofluoric acid (HF), as confirmed with X-ray diffraction analysis, which revealed the hexagonal structure of <span><math><mrow><msub><mrow><mi>Ti</mi></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mi>C</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub></mrow></math></span> with a crystallite size of 3.8 nm, while electron microscopy images illustrated its distinct layered morphology with the inter-layer spacing of 1.13 nm which reveals good flexibility and tensile strength of the MXene. Photoluminescence studies demonstrated significant light emission with enhanced photoluminescence intensity with varying excitation wavelength in the blue–green region, spanning from 400 nm to 690 nm. Notably, pH-dependent photoluminescence analysis indicated a decrease in excitation intensity at pH 2, suggesting a loss of the material’s intrinsic properties under acidic conditions. Furthermore, cyclic voltammetry and zeta potential reveal outstanding stability of MXene over time. The electrical measurement reveals the semiconducting nature of <span><math><mrow><msub><mrow><mi>Ti</mi></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mi>C</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub></mrow></math></span>, which is evident from its band gap. This research highlights the critical role of pH in modulating the optical properties of <span><math><mrow><msub><mrow><mi>Ti</mi></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mi>C</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub></mrow></math></span> MXene, paving the way for potential applications in optoelectronic devices and sensors.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130874"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882381","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":"Pyrolytic N-doping of silica wastes with urea for tailored morphology, enhanced adsorptive and catalytic degradation of paracetamol and diclofenac","authors":"Larissa Crestani ,&nbsp;Luis Felipe Oliveira Silva ,&nbsp;Kátia da Boit Martinello ,&nbsp;Naushad Ahmad ,&nbsp;Sonaimuthu Mohandoss ,&nbsp;Maria do Carmo Martins Alves ,&nbsp;Jonder Morais ,&nbsp;Yasmin Vieira ,&nbsp;Guilherme Luiz Dotto","doi":"10.1016/j.matchemphys.2025.130903","DOIUrl":"10.1016/j.matchemphys.2025.130903","url":null,"abstract":"<div><div>We investigated the effectiveness of N-doping pre-carbonized waste and explored how the nitrogen source and pyrolysis conditions influence the morphology and optical properties of the resulting materials for environmental applications. Ten N-doped materials were obtained by mixing different urea percentages (21.7–78.3 %) with wastes from biogenic silica production. It was revealed that the doping was effective for all samples without affecting the crystalline structure of graphitic carbon. By modulating the urea ratio, it was found that its higher concentrations increased pore size (4.46–4.83 nm) and basicity (6.8–7.1), decreasing the surface area available (894–698 m² g⁻¹). The addition of lower concentrations of urea was shown to decrease the band gap (2.5–2.17 eV), improving the catalytic properties of the materials. The N-doping unlocked carbocatalytic features of the waste-derived materials in photo-assisted reactions, being effective for the degradation of paracetamol and diclofenac in aqueous systems. Thus, this study demonstrates that N-doping not only stabilizes the structures but also allows for the tuning of specific properties to suit targeted applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130903"},"PeriodicalIF":4.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143867758","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":"Computation-guided design and synthesis of substituted-benzamide schiff-base derivatives","authors":"Rachid Chebaki ,&nbsp;Lynda Golea ,&nbsp;Youcef Boumedjane ,&nbsp;Ali-akram Derardja ,&nbsp;Linda Aissani ,&nbsp;Ahcene keziz ,&nbsp;Taha Abdel Mohaymen Taha","doi":"10.1016/j.matchemphys.2025.130949","DOIUrl":"10.1016/j.matchemphys.2025.130949","url":null,"abstract":"<div><div>In this work, benzamide-Schiff base derivatives were prepared by a condensation process in an alcoholic medium. The aim of this study was to examine the physical and structural properties of these compounds and develop it in the field of cell biology want to introduce selective new anticancer agents against human topoisomerase IIβ. The structures of all compounds were characterized by various spectral techniques and the density functional theory (DFT) using B3LYP/6-311G + (d, p) basis set was used to optimize their molecular structures. NCI-RDG, electronic characteristics, reactivity (ELF, LOL, Mulliken, and NBO ASD studies), molecular structures, HOMO–LUMO energies, and molecular electrostatic potential (MEP) on the surface of the primary compounds were computed and reported. We also conducted an in silico ADME analysis and to investigate their binding interactions, the synthesized new analogues were docked into the human topoisomerase IIβ (PDB 3QX3) and found to have a minimum binding energy ranging from −5.22 kcal/mol to −7.94 kcal/mol. Compound <strong>SB4</strong> showed very good binding score with the proteins than the reference compound (Vosaroxin), indicating a considerable potential for inhibition.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130949"},"PeriodicalIF":4.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882385","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":"New insights into the docking mechanism of 4-methylphenol adsorption on cow and human olfactory receptors: Molecular docking simulation statistical physics modeling","authors":"Ismahene Ben Khemis ,&nbsp;Salah Knani ,&nbsp;Fatma Aouaini ,&nbsp;Besma Graba ,&nbsp;Abdelmottaleb Ben Lamine","doi":"10.1016/j.matchemphys.2025.130929","DOIUrl":"10.1016/j.matchemphys.2025.130929","url":null,"abstract":"<div><div>A modified one-layer model with single energy was applied to microscopically and macroscopically analyze the process of docking implicated in the smell sense by applying the molecular statistical physics theory. Hence, three physicochemical parameters estimated using numerical simulation, namely the number of docked 4-methylphenol per OR9Q2 binding pocket (<em>n</em>), half-saturation concentration (<em>C</em>_<em>i</em>), and saturation olfactory response (<em>R</em>_<em>M</em>), were investigated. Indeed, the fitting results indicated that the cow btOR9Q2 presented by far the highest activity, displaying a tenfold increased maximum olfactory response to 4-methylphenol than the human hOR9Q2. The 4-methylphenol molecules were docked on btOR9Q2 and hOR9Q2 binding pockets with a nonparallel orientation. The interactions between the 4-mythylphenol molecules and the binding pockets of btOR9Q2 and hOR9Q2 were exothermic in nature and occurred via physical adsorption. Microscopically, it may be deduced that the statistical physics and the molecular docking investigations were complementary and presented a high level of precision for the mechanism of docking that cannot be achieved by experiments. The macroscopic interpretation of the studied olfactory systems was performed through the investigation of three thermodynamic potentials (i.e., the Gibbs free energy <em>G</em>, the internal energy <em>E</em>_<em>int</em>, and the configurational entropy <em>S</em>_<em>a</em>), which governed the cow and human olfactory systems. Lastly, the adjusted parameters of the used model may also be applied to provide access to quantitative characterization of btOR9Q2 and hOR9Q2 by calculating the pocket size distributions (PSDs) and the distributions of the adsorption energies (AEDs).</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130929"},"PeriodicalIF":4.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878451","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":"First-principles calculations to investigate structural and opto-electronic properties of TM2AlC (TM=Cr, Mo) ternary ceramic-metal phases","authors":"Nan Wang ,&nbsp;Yonghua Duan ,&nbsp;Lishi Ma ,&nbsp;Ancang Yang ,&nbsp;Lin Su ,&nbsp;Shanju Zheng ,&nbsp;Mingjun Peng ,&nbsp;Mengnie Li","doi":"10.1016/j.matchemphys.2025.130930","DOIUrl":"10.1016/j.matchemphys.2025.130930","url":null,"abstract":"<div><div>With its outstanding resistance to high temperatures and oxidation, the MAX phase stands out as a highly promising material for high-temperature ceramic materials. To deepen the understanding of the physical properties of Cr₂AlC and Mo₂AlC ternary cermet phases and to provide theoretical support for their applications, structural stability, electronic and optical properties were calculated by the first-principles calculation to design and investigate the TM₂AlC (TM = Cr, Mo) compounds within the M₂AX phase. It reveals that the formation enthalpy of Cr₂AlC and Mo₂AlC are −0.186 and −0.198eV/atom, respectively, indicating that they are both stable and Cr₂AlC exhibiting higher stability. Band structure and bonding analysis demonstrated that TM₂AlC exhibits strong C-TM covalent bonds and metallic properties. Finally, the optical properties such as dielectric constant, and absorption coefficient of Cr₂AlC and Mo₂AlC were studied. The results indicated that both Cr₂AlC and Mo₂AlC are optically anisotropic, which makes them potentially suitable for applications in various optical components, such as absorbers and polarizers. Moreover, their dielectric function <em>ε</em>₁(0) are 59.517 and 42.620, respectively.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"341 ","pages":"Article 130930"},"PeriodicalIF":4.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143867764","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}