International Journal of Mechanical and Materials Engineering最新文献

{"title":"A deep dive into two innovative terpolymer/bentonite composite systems","authors":"Ayman S. Al-Hussaini","doi":"10.1186/s40712-026-00590-y","DOIUrl":"10.1186/s40712-026-00590-y","url":null,"abstract":"<div><p>As the field of chemistry continues to develop, it is vital for researchers to engage in comparative studies that challenge traditional approaches. Ultimately, this leads to more sustainable and efficient chemical processes. Such ongoing research not only enhances our understanding of chemical reactions but also drives forward the agenda for greener chemistry. Essentially, the research has evolved from discovering the capabilities of new materials to designing materials that fulfill the exact requirements. This shift from exploratory synthesis to targeted molecular engineering marks a significant milestone in the field of advanced polymeric materials. This research article provides a comparative analysis of two studies, research article-2015 and research article-2025, highlighting their distinct objectives, methodological approaches and unique material properties of each study. It also considers the broader scientific context in which these studies are situated. The work has progressed from simply describing what was produced to thoroughly analyzing the implications of the findings (e.g. calculating activation energy, discussing conjugation length and band gap). This comparison of the two research articles represents a decade of innovation in terpolymer)/bentonite composites.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00590-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132126","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural evolution and thermal stabilization of GO–CoNiFeP nanocomposites prepared by electroless deposition","authors":"Prathipati Ramesh,&nbsp;N. S. M. P. Latha Devi,&nbsp;Ștefan Țălu,&nbsp;Niranjan Patra","doi":"10.1186/s40712-026-00580-0","DOIUrl":"10.1186/s40712-026-00580-0","url":null,"abstract":"<div><p>Graphene oxide (GO)-supported Co–Ni–Fe–P nanocomposites were synthesized via electroless deposition and investigated to understand the structural and thermal modifications induced by multicomponent alloy incorporation. X-ray diffraction revealed the formation of a predominantly amorphous to nanocrystalline alloy phase accompanied by changes in the structural organization of GO. Raman spectroscopy indicated increased defect density and modification of the carbon framework following alloy deposition, while FTIR analysis suggested interactions between GO functional groups and the deposited alloy species. Scanning electron microscopy confirmed the transformation of the layered GO morphology into a particle-decorated composite structure. Thermal analysis demonstrated enhanced thermal resistance, evidenced by delayed decomposition behavior, reduced mass-loss rates, and increased residual mass compared with pristine GO. The results provide insight into the structural evolution and thermal behavior of graphene oxide in the presence of a multicomponent Co–Ni–Fe–P alloy system.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00580-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149188960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cu2−xSe nanoparticles for efficient antibacterial photothermal therapy in the second near-infrared window","authors":"Saima Kashif,&nbsp;Calum M. Brown,&nbsp;Alison Mcdonald,&nbsp;Andy Downes,&nbsp;Alistair Elfick,&nbsp;Philip J. W. Hands,&nbsp;Xianfeng Chen","doi":"10.1186/s40712-026-00537-3","DOIUrl":"10.1186/s40712-026-00537-3","url":null,"abstract":"<div><p>Bacterial infections pose a severe and growing threat to public health and the global economy, exacerbated by the rise of drug-resistant pathogens. This urgent challenge demands the development of non-antibiotic strategies with robust antibacterial activity. Nanotechnology-driven photothermal therapy (PTT) facilitated by near-infrared (NIR) light has emerged as a promising alternative. However, conventional PTT using 808 nm light (NIR-I window) suffers from limitations such as limited tissue penetration and potential collateral cell damage due to non-specific heating. To overcome these limitations, we have developed bovine serum albumin (BSA)-stabilized Cu_₂₋ₓSe nanoparticles (NPs), which exhibit strong NIR-II absorption (1064 nm) enabling deeper tissue penetration and reduced off-target effects. Under 1064 nm irradiation, Cu_₂₋ₓSe NPs achieve bactericidal temperatures of 53.6 °C and 57.2 °C at low power densities (0.5 and 1 W cm⁻², respectively), while BSA coating supports colloidal stability and biocompatibility. These NPs demonstrate &gt; 99% antibacterial activity against drug-resistant pathogens, outperforming conventional NIR-I agents in both efficacy and safety.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00537-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338718","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thickness optimization of water hyacinth (enceng gondok) as a dielectric single-layer absorber radar absorber material","authors":"Affandi Faisal Kurniawan,&nbsp;Dwi Amiliya Putri,&nbsp;Joko Saefan,&nbsp;Sigit Ristanto,&nbsp;Yana Taryana,&nbsp;Nur Khoiri","doi":"10.1186/s40712-026-00556-0","DOIUrl":"10.1186/s40712-026-00556-0","url":null,"abstract":"<div><p>This study investigated the potential of water hyacinth-derived biocarbon as a single-layer radar absorbing material (RAM) in the X-band frequency range through thickness optimization via a genetic algorithm (GA). The biocarbon was synthesized via carbonization and characterized via X-ray diffraction (XRD), scanning electron microscopy (SEM), and electromagnetic measurements via the Nicolson–Ross–Weir (NRW) method. The XRD results indicated that the material was predominantly amorphous, whereas the SEM observations revealed a porous morphology with irregular cavity-like structures formed during carbonization. Electromagnetic characterization revealed relatively stable permittivity behavior with a weak magnetic response, suggesting that dielectric loss is likely the dominant microwave attenuation mechanism. Reflection loss analysis revealed a minimum RL value of approximately − 11.65 dB at 9.7 GHz, with an optimized absorber thickness of approximately 1.53 mm. Compared with the nonoptimized configuration, the optimized structure exhibited improved impedance matching behavior. These findings suggest that water hyacinth biocarbon has potential as a lightweight and environmentally friendly microwave absorbing material. However, further studies involving wider frequency ranges and more complex absorber configurations are still needed to improve the absorption performance.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00556-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-objective response surface optimization with mechanical, microstructural, and thermal evaluation of areca fiber–SiC reinforced hybrid polymer composites for automotive components","authors":"Praveena B A,&nbsp;Santhosh N,&nbsp;Kiran Kumar K U,&nbsp;Rajesh S M,&nbsp;Vinayak B Hemadri,&nbsp;J M Babu,&nbsp;Alemayehu Orshiso Olonje","doi":"10.1186/s40712-026-00553-3","DOIUrl":"10.1186/s40712-026-00553-3","url":null,"abstract":"<div><p>This study investigates the development and comprehensive characterization of areca fibre–silicon carbide (SiC) reinforced hybrid epoxy composites for lightweight automotive applications. Hybrid composites containing 10–25 wt% areca fibre and 5–15 wt% SiC were fabricated and evaluated through mechanical, tribological, thermal, and microstructural analyses. The tensile strength increased from 32.4 MPa for AF1 to 45.2 MPa for AF3, while Young’s modulus improved from 1.8 to 2.8 GPa, demonstrating enhanced load transfer and improved fibre–matrix interfacial bonding. The maximum flexural strength and hardness of 64.8 MPa and 74 Shore D, respectively, were obtained for the AF3 composite. Tribological testing revealed a reduction in wear rate from 4.8 × 10⁻⁴ to 2.5 × 10⁻⁴ mm³/N·m, accompanied by a decrease in the coefficient of friction from 0.62 to 0.47, indicating superior wear resistance. Thermal characterization showed that AF3 exhibited improved thermal stability with an initial degradation temperature of 301 °C and a residual mass of 55%. Differential scanning calorimetry demonstrated an increase in glass transition temperature from 72 °C to 85 °C, suggesting restricted polymer chain mobility due to effective reinforcement. Scanning electron microscopy revealed uniform reinforcement distribution and strong interfacial adhesion for AF3, whereas higher reinforcement levels resulted in particle agglomeration and localized defects. Response Surface Methodology (RSM) was employed to examine the influence of reinforcement composition on the measured responses, confirming that the AF3 composite (20 wt% areca fibre and 15 wt% SiC) provided the most balanced combination of mechanical strength, wear resistance, and thermal stability. These findings demonstrate the potential of areca fibre–SiC hybrid epoxy composites as sustainable materials for lightweight automotive applications.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00553-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Materials-oriented computational analysis of fractional magnetohydrodynamic Casson blood–Titanium dioxide nanofluid transport in inclined stenosed arteries","authors":"Prabu Dhandapani,&nbsp;P. Jalapathy,&nbsp;Prasun Choudhary,&nbsp;Kalpna Sharma,&nbsp;Kavita Jat","doi":"10.1186/s40712-026-00539-1","DOIUrl":"10.1186/s40712-026-00539-1","url":null,"abstract":"<div><p>Arterial stenosis can lead to severe cardiovascular disease due to the obstruction of normal blood flow. In this study, a fractional-order mathematical model is formulated to investigate magnetohydrodynamic (MHD) Casson blood flow containing TiO<span>(_2)</span> nanoparticles in an inclined stenosed artery using Caputo-Fabrizio derivative (CFD). Flow governing equations for momentum, energy, and concentration are formulated by taking thermal radiation and chemical reactions. Exact analytical solutions of the proposed problem are achieved using Laplace and Hankel transforms (HTs). The impact of main physical parameters such as Hartmann number, fractional order parameter, Casson parameter, thermal radiation parameter, and chemical reaction parameter on the velocity, temperature, and concentration fields is analyzed through graphical and tabular representations. The obtained result shows that the fractional order parameter offers an enhanced fluid flow. With a stronger magnetic field, the velocity distribution is high in the flow, whereas higher values of thermal radiation raises the temperature distribution. In contrast, an enhancement in the amount of chemical reaction parameter reduces the concentration distribution. An artificial neural network (ANN) using the Levenberg-Marquardt (LM) backpropagation algorithm with a 70%, 15%, and 15% data split for training, validation, and testing, respectively, is developed. The ANN model demonstrates a strong computational capability and predictive performance. The developed model offers useful insights to know the transport of nanoparticle-infused blood under different physiological conditions. The current findings would be significantly useful in the design of directed drug delivery systems, magnetic nanoparticle-assisted therapies, hyperthermia treatment for cancer, and also for effective hemodynamic management of patients suffering from stenosed arteries and other cardiovascular problems. The combination of fractional-order modeling and machine learning offers an important approach for future biomedical diagnosis and therapeutic applications.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00539-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Strength and durability prediction of sustainable concrete incorporating rubber aggregate and micro silica","authors":"Vikrant S. Vairagade","doi":"10.1186/s40712-026-00561-3","DOIUrl":"10.1186/s40712-026-00561-3","url":null,"abstract":"<div><p>The ability to predict concrete compressive strength is important in early-stage mix design screening. Thus, the predictions made from these models must match the actual data that was used to train and validate them. Therefore, this study assesses machine learning models using the publicly available UCI concrete compressive strength data set that has 1030 tabular entries. The tabular entries are defined by the following variables; cement, blast furnace slag, fly ash, water, superplasticiser, coarse aggregate, fine aggregate, curing time and measured compressive strength. As such, the study is framed as a transparent tabular prediction benchmark rather than as an experimental evaluation of microsilica and rubber aggregate based concretes. It does not claim to have evaluated any new test pieces, nor does it make any claims regarding SEM imaging or microstructural measurement of those test pieces. Further, there is no claim related to the use of any durability testing procedures. Several machine learning algorithms including support vector regression (SVR), random forest, XGBoost, artificial neural network (ANN) and an optimised tabular ensemble (TE), were each developed under the same leakage-controlled validation methodology. Performance metrics were provided based on both the native test set(s) and a common subset of the test set(s). Metrics included R², RMSE, MAE, MAPE along with residual diagnostic and graphical error analyses. The new framework also emphasizes reproducibility, fairness of comparison and transparency of data domain limitations. In addition to supporting computer-based screening of conventional concrete strength databases, its results indicate what will be required for future studies that contain micro silica, rubber aggregates, microstructural measurements and/or durability measurements in their respective databases.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00561-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanochemical synthesis of complex ceramic oxides: a sustainable route to high-performance functional materials","authors":"Gokul Das,&nbsp;Mahesh V P","doi":"10.1186/s40712-026-00538-2","DOIUrl":"10.1186/s40712-026-00538-2","url":null,"abstract":"<div><p>Ceramic materials play a vital role in advanced electronic, optical, and energy applications due to their unique structural and functional properties. This review focuses on the mechanochemical synthesis (MCS) of complex ceramic oxides such as BaTa₂O₆, MgTa₂O₆, and BaTiO₃, highlighting their advantages over conventional high-temperature synthesis methods. Mechanochemical synthesis, particularly through high-energy ball milling, enables the formation of phase-pure, nanostructured ceramics with improved dielectric, piezoelectric, and ferroelectric properties at significantly lower synthesis temperatures. The impact of milling time, annealing conditions, and precursor selection on the microstructure and properties of these ceramics is extensively discussed. Additionally, alternative synthesis routes, including co-precipitation, sol–gel, oxalate decomposition, and hydrothermal methods, are compared with mechanochemical techniques in terms of process simplicity, material homogeneity, and scalability. The effects of doping and compositional tailoring on dielectric behaviour, the role of real-time monitoring techniques in understanding mechanistic pathways, and the application potential of these ceramics in sensors, capacitors, actuators, and energy storage systems are also explored. Emphasis is placed on the sustainability of mechanochemical synthesis as a green synthesis approach and its capacity to produce defect-engineered, high-density materials with superior performance. This review underscores mechanochemistry as a cornerstone in modern ceramic synthesis, offering versatile, cost-effective, and scalable solutions for next-generation functional materials.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00538-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advanced dynamic characterization and orthotropic FEM of hybrid carbon-fiber metal-matrix composite spur gears with damping sensitive resonance analysis","authors":"Rishikesh Tike,&nbsp;Nitish kumar Gautam,&nbsp;Vijaykumar Jatti,&nbsp;Shyamsing Thakur,&nbsp;Sameer Bhosale,&nbsp;Anirban Sur,&nbsp;Lalitrao Amrutsagar","doi":"10.1186/s40712-026-00551-5","DOIUrl":"10.1186/s40712-026-00551-5","url":null,"abstract":"<div><p>Spur gears are particularly vulnerable to vibration-induced resonance, noise production, dynamic stress concentration, and early fatigue failure while running at high speeds and under cyclic loading circumstances. The dynamic performance of conventional steel gears in sophisticated transmission systems is limited by their weak intrinsic damping capability, despite their high strength and wear resistance. This work uses advanced finite element modal and harmonic response analysis to examine the dynamic behavior and vibration attenuation properties of hybrid carbon-fiber-reinforced metal matrix composite (MMC) spur gears. Six material configurations were compared, including carbon-fiber/epoxy composite, stainless-steel-reinforced hybrids (CF/Epoxy/SS316 and CF/Epoxy/SS304), aluminum-reinforced hybrids (CF/Epoxy/Al6082 and CF/Epoxy/Al1050), and SCM420H steel. Equivalent orthotropic elastic formulations obtained using rule-of-mixtures homogenization were used to represent the composite materials. Mesh-independent models with realistic elastic support and frictional contact boundary conditions were used in ANSYS Workbench 2023 R1 for finite element simulations. The Block Lanczos solver was used for modal analysis in order to obtain natural frequencies and mode shapes. Harmonic response analysis was then used to assess resonance characteristics. Rayleigh damping implementation and characterization based on Dynamic Mechanical Analysis (DMA) were used to incorporate damping features. The findings show that, in comparison to traditional steel gears, all hybrid composites have noticeably higher natural frequencies and better damping characteristics. Because of its greater specific stiffness, Composite A (80% carbon fiber + 20% epoxy resin) showed the largest natural frequency range of 47.1–56.3 kHz. The optimum balance between lightweight properties, rigidity, and vibration attenuation was demonstrated by hybrid composites reinforced with aluminum. In comparison to steel gears, Composite C2 (CF/Epoxy/Al1050) achieved the highest damping ratio (ζ = 0.08) and lowered resonant amplitudes by around 40%. Additionally, a nearly 30% decrease in root fillet stress concentration was found by dynamic stress analysis, suggesting enhanced fatigue resistance and crack suppression capacity. Aluminum-based hybrids perform better because of their reduced density, better stiffness-to-weight ratio, less rotational inertia, and increased interfacial energy dissipation. The promise of hybrid carbon-fiber metal matrix composites for lightweight, vibration-resistant, and resonance-safe spur gear applications in cutting-edge automotive and industrial transmission systems is demonstrated by the developed orthotropic finite element framework.</p></div>","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00551-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Orbital engineering for enhanced quantum capacitance and ion transport in supercapacitor electrodes: Ni–N Co-Doped V₂C/WS₂ MXene heterostructure","authors":"Margi Patel,&nbsp;Heena Rohit Shevde","doi":"10.1186/s40712-026-00544-4","DOIUrl":"10.1186/s40712-026-00544-4","url":null,"abstract":"&lt;div&gt;&lt;p&gt;This study presents a comprehensive first-principles density functional theory (DFT) investigation into how single (Ni, N) and synergistic Ni–N co-doping modifies the structural, electronic, and electrochemical properties of V₂C/WS₂ an oxygen-terminated V₂CO₂/WS₂ heterostructure, with the aim of creating mechanically stabilized design principles for next-generation MXene-based devices. An oxygen-terminated (&lt;i&gt;–O&lt;/i&gt;) surface chemistry was adopted in place of the bare-surface model used in past, since experimentally synthesised MXenes are typically surface-functionalised and &lt;i&gt;–O&lt;/i&gt; termination leads to the &lt;i&gt;alkaline/mildly&lt;/i&gt; acidic etching conditions. Calculations were performed using the &lt;i&gt;GGA-PBE&lt;/i&gt; functional augmented with &lt;i&gt;DFT-D3(BJ)&lt;/i&gt; van der Waals corrections &lt;i&gt;and Hubbard U corrections&lt;/i&gt; (U&lt;sub&gt;eff&lt;/sub&gt; = 3.5 eV for V-3d; 5.5 eV for Ni-3d) to treat long-range interlayer interactions and correlated &lt;i&gt;d-electron&lt;/i&gt; physics, respectively. All doped heterostructure show negative formation energies, confirming thermodynamic feasibility; the Ni–N co-doped system exhibits the most favourable formation energy (− 1.48 eV) and the strongest interfacial adhesion (binding energy: − 2.32 eV), a 25.4% improvement over the pristine system (− 1.85 eV). Electronic structure analysis indicates that Ni–N co-doping raises the density of states at the Fermi level by 5.2-fold relative to the pristine heterostructure, driven by a fully synergistic three-way hybridisation of Ni-3d, N-2p, and V-3d orbitals that cannot be reproduced by either dopant independently. Bader charge analysis confirms a net interfacial charge transfer of + 0.47 e⁻ at the co-doped interface, substantially exceeding single-dopant configurations. Work function calculations identify a reduction of 0.72 eV (from 5.10 eV to 4.38 eV) in the Ni–N co-doped system, facilitating more effective charge injection at the electrode–electrolyte interface. CI-NEB calculations demonstrate that Li⁺ migration barriers decrease from 0.31 eV (pristine) to 0.18 eV (co-doped), a 41.9% reduction in diffusion resistance. The theoretical quantum capacitance of the Ni–N co-doped heterostructure reaches 133 μF cm⁻&lt;sup&gt;2&lt;/sup&gt; (380 F g⁻&lt;sup&gt;1&lt;/sup&gt;), a 5.3-fold enhancement over the pristine system (25 μF cm⁻&lt;sup&gt;2&lt;/sup&gt;; 70 F g⁻&lt;sup&gt;1&lt;/sup&gt;). Phonon dispersion calculations show no imaginary modes for any configuration, and ab initio&lt;i&gt; molecular dynamics&lt;/i&gt; (&lt;i&gt;AIMD&lt;/i&gt;) at 300 K over 5 ps confirms that the structural framework is kept without distortion, together developing dynamical and thermal stability of the &lt;i&gt;O-terminated&lt;/i&gt; heterostructure. In-plane elastic-constant calculations further confirm mechanical (Born) stability, with Young's moduli of 136–151 GPa across the doping series. A combined mechanical framework is defined, where Ni–N synergy works through four interconnected pathways: complementary orbital hybridisation, Fermi level stabilisation at a DOS maximum, increased inte","PeriodicalId":592,"journal":{"name":"International Journal of Mechanical and Materials Engineering","volume":"21 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s40712-026-00544-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149338350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}