Materials Chemistry and Physics最新文献_第3页

Carbon nanotube-reinforced Ni nanowires of superior strength 具有超强强度的碳纳米管增强镍纳米线

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-06 DOI: 10.1016/j.matchemphys.2026.132198

Mustapha Makan, Abdelhadi Makan, Abdelouafi El Ghoulbzouri

Nickel nanowires (NiNWs) exhibit unique mechanical properties that are strongly influenced by their size, crystallographic orientation, and presence of defects. In this study, the mechanical behavior of NiNWs under various configurations, including pristine (full and hollow), CNT-embedded, and CNT-coated NiNWs, was investigated using molecular dynamics simulations. The effects of void defects (surface and internal) and reinforcement provided by single-walled and double-walled carbon nanotubes (SWCNTs and DWCNTs) were systematically examined. The results revealed that the <111> orientation consistently exhibited higher strength and stiffness than the <001> orientation owing to the dense atomic packing and slip resistance. Voids significantly weakened the NiNWs, with surface voids being more detrimental in the <111> orientation and internal voids being more detrimental in the <001> orientation. The dislocation density evolution and void surface area reduction confirmed the void-induced plasticity mechanisms. Embedding SWCNTs or DWCNTs into hollow NiWNs enhanced their mechanical performance, with DWCNTs providing superior reinforcement. The CNT-embedded NiNWs exhibited a higher yield strength, more pronounced strain hardening, and reduced void-induced weakening. However, the most significant improvement was achieved by coating the NiNWs with SWCNTs or DWCNTs, leading to a remarkable increase in the ultimate tensile strength (up to 511%) and near-complete mitigation of void-induced weakening. Interfacial energy analysis revealed strong mechanical coupling and confinement in the coated systems. These findings highlight the critical role of interface design and CNT reinforcement strategies in enhancing the mechanical properties and defect tolerance of NiNWs for potential applications in nanoelectronics, catalysis and nanorobotics.

镍纳米线（NiNWs）具有独特的机械性能，这些性能受其尺寸、晶体取向和缺陷的存在的强烈影响。在本研究中，采用分子动力学模拟的方法研究了不同结构下的NiNWs的力学行为，包括原始（完整和空心）、碳纳米管嵌入和碳纳米管涂覆的NiNWs。系统地研究了单壁和双壁碳纳米管（SWCNTs和DWCNTs）提供的空洞缺陷（表面和内部）和增强的影响。结果表明，由于致密的原子堆积和抗滑性，<111>；取向始终表现出比<；001>；取向更高的强度和刚度。空洞明显削弱了NiNWs，表面空洞在<；111>；取向中更有害，内部空洞在<；001>；取向中更有害。位错密度的变化和空洞表面积的减小证实了空洞诱导塑性的机理。在空心NiWNs中嵌入SWCNTs或DWCNTs可增强其力学性能，其中DWCNTs具有更好的增强作用。碳纳米管嵌入的NiNWs表现出更高的屈服强度、更明显的应变硬化和更少的空洞诱导弱化。然而，最显著的改善是通过在NiNWs上涂覆SWCNTs或DWCNTs实现的，导致最终抗拉强度显著提高（高达511%），并且几乎完全缓解了空洞引起的弱化。界面能分析表明涂层体系具有强的力学耦合和约束作用。这些发现强调了界面设计和碳纳米管增强策略在提高NiNWs的机械性能和缺陷容忍度方面的关键作用，这对于纳米电子学、催化和纳米机器人的潜在应用具有重要意义。

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引用次数: 0

Facile one-step synthesis of high surface area graphitic carbon nitride exhibiting exceptional photocatalytic rhodamine B degradation 一步合成高表面积石墨氮化碳，表现出优异的光催化罗丹明B降解

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-06 DOI: 10.1016/j.matchemphys.2026.132040

Mehran Bijari , Afsaneh Shahbazi , Nooshin Bijari

This study introduces a novel, environmentally sustainable, one-step synthesis method for producing graphitic carbon nitride (g-C₃N₄). The method is characterized by a high specific surface area and remarkable photocatalytic performance, achieved without the incorporation of additives. The synthesis involves combining two precursors, urea and melamine, in a 20/80 wt ratio, followed by thermal treatment under a CO₂ atmosphere to facilitate polymerization. The resultant g-C₃N₄ exhibits a significantly enhanced specific surface area, attributed to the synergistic effects of ammonia gas released during the thermal decomposition of urea and the presence of CO₂ in the polymerization environment. This interplay promotes efficient charge transfer and reduces electron-hole recombination. Consequently, the MU/CO₂ sample achieved a specific surface area of 173.3 m²/g. It demonstrated an impressive 99.2 % degradation rate of rhodamine B at 50 mg/L with a photocatalyst dosage of 0.2 g/L under 50-W LED-visible light irradiation. For comparative analysis, analogous samples were synthesized in air and nitrogen atmospheres. Additional investigations were conducted to assess various factors influencing degradation, reaction kinetics, reusability, and inhibition. This research provides valuable insights into the efficient production of high-quality g-C₃N₄, thereby circumventing the need for multiple synthesis processes or diverse modification additives.

本研究介绍了一种新的、环境可持续的一步合成石墨氮化碳（g-C3N4）的方法。该方法的特点是具有高比表面积和显著的光催化性能，无需添加添加剂即可实现。该合成包括将两种前体尿素和三聚氰胺以20/80的重量比结合，然后在二氧化碳气氛下进行热处理以促进聚合。由于尿素热分解过程中释放的氨气和聚合环境中存在的CO2的协同作用，所得的g-C3N4的比表面积显著增强。这种相互作用促进了有效的电荷转移，减少了电子-空穴复合。因此，MU/CO2样品的比表面积达到了173.3 m2/g。在50 w led -可见光照射下，光催化剂用量为0.2 g/L, 50 mg/L，罗丹明B的降解率达到99.2%。为了进行对比分析，在空气和氮气气氛中合成了类似的样品。进一步的研究评估了影响降解、反应动力学、可重用性和抑制的各种因素。该研究为高效生产高质量的g-C3N4提供了有价值的见解，从而避免了对多种合成工艺或多种改性添加剂的需要。

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引用次数: 0

Cobalt-modified CuO nanoparticles as functional interfaces in MAPbI3 perovskite photodiode 钴修饰的CuO纳米颗粒作为MAPbI3钙钛矿光电二极管的功能界面

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-06 DOI: 10.1016/j.matchemphys.2026.132195

Megha Rana , Riya Malik , Ankur Rana , Suraj P. Khanna , R. Srivastava , C.K. Suman

Solution processed nanoparticles offer a unique advantage in MAPbI₃ photodetector interfaces by facilitating efficient charge transport. Cobalt-doped copper oxide (Cu_1-xCo_xO, x = 0, 0.02, 0.05, and 0.08) nanoparticles were synthesized by sol-gel method to get homogeneously distributed nanoparticles. X-ray diffraction (XRD) analysis confirmed that all samples retained a monoclinic crystal phase across the doping range. Field-emission scanning electron microscopy (FESEM) revealed a progressive decrease in grain size with increasing cobalt content, while dynamic light scattering (DLS) provided detailed particle size distribution profiles. Optical studies confirm that the nanomaterial exhibits excellent absorption in the visible wavelength range of 300–800nm, and Tauc's analysis reveals that the cobalt doping effectively tunes the optical bandgap of CuO nanoparticles. The synthesized Cu_1-xCo_xO nanomaterials are used as the functional interface in the device configuration of FTO|Cu_1-xCo_xO|MAPbI₃|CuPc|BCP|Al. The Co doping of CuO nanoparticle improves the device performance by appropriate energy band alignment and charge conduction in the interface layer. The 8% Co doped CuO interface layer shows the highest value of current on-off ratio ∼32.58, responsivity ∼44 mA/W and detectivity ∼2.6 × 10⁸ Jones under 520 nm illumination at an intensity of 5 mWcm⁻². Our findings pave the way for considering cobalt-doped CuO nanoparticles as promising candidates for functional interface layers in perovskite-based devices, owing to their tunable optical properties, enhanced charge transport, and compatibility with solution-processed architectures.

溶液处理的纳米颗粒通过促进有效的电荷传输，在MAPbI3光电探测器界面中提供了独特的优势。采用溶胶-凝胶法制备了钴掺杂氧化铜（Cu1-xCoxO, x = 0、0.02、0.05和0.08）纳米颗粒，得到了分布均匀的纳米颗粒。x射线衍射（XRD）分析证实，所有样品在掺杂范围内均保持单斜晶相。场发射扫描电镜（FESEM）显示，随着钴含量的增加，晶粒尺寸逐渐减小，而动态光散射（DLS）提供了详细的粒度分布曲线。光学研究证实，该纳米材料在300-800nm可见波长范围内表现出优异的吸收，Tauc的分析表明，钴掺杂有效地调节了CuO纳米颗粒的光学带隙。将合成的Cu1-xCoxO纳米材料作为FTO|Cu1-xCoxO|MAPbI3|CuPc|BCP|Al器件结构的功能接口。CuO纳米粒子的Co掺杂通过在界面层中适当的能带排列和电荷传导改善了器件的性能。在520nm光照强度为5mwcm−2的情况下，8% Co掺杂的CuO界面层的电流通断比为32.58，响应率为44 mA/W，探测率为2.6 × 108 Jones。我们的研究结果为考虑钴掺杂CuO纳米颗粒作为钙钛矿基器件中功能界面层的有希望的候选者铺平了道路，因为它们具有可调的光学特性，增强的电荷传输，以及与溶液处理结构的兼容性。

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引用次数: 0

Effluent treatment using powdered silk: Spectroscopic and molecular docking insights into malachite green oxalate adsorption 用丝粉处理废水：孔雀石绿草酸盐吸附的光谱和分子对接见解

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-05 DOI: 10.1016/j.matchemphys.2026.132193

Kiran M. Lalge , Malhari C. Nagtilak , Sandip N. Labade , Vidyarani S. Patil , Nilesh J. Khengare , Shakuntala S. Sawant , Ranjana K. Jadhav

The study examined the adsorption of Malachite Green (MG) Oxalate onto powdered silk under optimized conditions of pH 8, a contact time of 60 s, and a temperature of 30 °C. Desorption was successfully achieved at pH 2. The study evaluated the effects of pH, contact time, powdered silk particle size, temperature, adsorbent dosage, and adsorbate concentration, as well as dye recovery performance. The maximum adsorption capacity was 23.41 mg g⁻¹, with 99% removal efficiency under optimal conditions. Kinetic data followed the pseudo-second-order model (R² = 0.9999), while equilibrium data were best fitted by the Langmuir isotherm (R² = 0.9958). Thermodynamic analysis revealed that the adsorption process was spontaneous (ΔG = −1.495 kJmol^-1), endothermic (ΔH = 25.32 kJmol^-1), and accompanied by increase in entropy ΔS = 84.44 Jmol⁻¹K⁻¹). Molecular docking identified π-cation and π-π stacking interactions between MG and specific amino acid residues, supported by FT-IR evidence of hydrogen bonding. FESEM imaging provided insights into the composite's morphology and particle size distribution, while TGA confirmed thermal stability up to 189.99 °C. BET analysis further characterized the adsorbent's pore properties. Overall, powdered silk is an effective adsorbent for MG.

在pH为8、接触时间为60 s、温度为30℃的条件下，研究了孔雀石绿（MG）草酸酯在蚕丝粉上的吸附。在pH为2的条件下成功解吸。考察了pH、接触时间、丝粉粒度、温度、吸附剂用量、吸附质浓度等因素对染料回收性能的影响。在最佳条件下，最大吸附量为23.41 mg g−1，去除率达99%。动力学数据符合拟二阶模型（R2 = 0.9999），平衡数据最适合Langmuir等温线（R2 = 0.9958）。热力学分析表明，吸附过程为自发吸附（ΔG =−1.495 kJmol-1），吸热吸附（ΔH = 25.32 kJmol-1），并伴有熵增加（ΔS = 84.44 Jmol−1K−1）。分子对接鉴定了MG与特定氨基酸残基之间的π-阳离子和π-π堆叠相互作用，并通过FT-IR证据支持了氢键的存在。FESEM成像提供了对复合材料形态和粒度分布的深入了解，而TGA证实了高达189.99°C的热稳定性。BET分析进一步表征了吸附剂的孔隙性质。总之，丝粉是一种有效的MG吸附剂。

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引用次数: 0

Chemically modified bread-oven fly ash for amitriptyline adsorption under gastric and intestinal conditions 化学改性面包炉粉煤灰在胃肠道条件下对阿米替林的吸附

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-05 DOI: 10.1016/j.matchemphys.2026.132173

Luma Ahmed Mohammed Ali , Nurfaizah Abu Tahrim , Mohamad Azuwa Mohamed

Chemically modified adsorbents are widely used in the management of drug overdoses due to their ability to remove toxic compounds from the gastrointestinal tract. Although commercial pharmaceutical-grade activated carbon is effective, its production is often resource-intensive. This study presents a sustainable approach for upcycling bread-oven fly ash waste into chemically modified fly ash adsorbents for pharmaceutical applications. For the first time, the adsorption behavior of amitriptyline hydrochloride (AMI·HCl) onto acid- and alkali-modified fly ash was investigated under simulated gastric and intestinal conditions relevant to drug overdose treatment. Fly ash was chemically treated using KOH, HCl, and H₂SO₄, without any carbonization or thermal activation step, producing three modified adsorbents (FA-KOH, FA-HCl, and FA-H₂SO₄). The materials were characterized using BET surface area analysis, FESEM, FTIR, XRD, TGA, Raman spectroscopy, and elemental analysis. Among the modified samples, FA-KOH exhibited the most significant enhancement in surface properties, with surface area increasing from 6 to 88 m² g⁻¹. FA-KOH demonstrated adsorption capacities of 66 mg g⁻¹ in simulated gastric fluid and 155 mg g⁻¹ in simulated intestinal fluid. The effects of adsorbent dose, contact time, pH, and initial AMI·HCl concentration were systematically evaluated, and adsorption performance was compared with commercial pharmaceutical activated carbon (Norit). Adsorption kinetics followed a pseudo-first-order model, while equilibrium data were best described by the Freundlich isotherm. Thermodynamic analysis confirmed that the adsorption process was spontaneous and exothermic. These results highlight the potential of chemically modified fly ash as a low-cost and sustainable alternative adsorbent for pharmaceutical applications.

化学改性吸附剂由于其从胃肠道中去除有毒化合物的能力而广泛用于药物过量的管理。虽然商业制药级活性炭是有效的，但其生产往往是资源密集型的。本研究提出了一种可持续的方法，将面包炉粉煤灰废物升级为化学改性的粉煤灰吸附剂，用于制药应用。首次研究了盐酸阿米替林（AMI·HCl）在与药物过量治疗相关的模拟胃肠道条件下对酸、碱改性粉煤灰的吸附行为。采用KOH、HCl和H2SO4对粉煤灰进行化学处理，不经过任何碳化和热活化步骤，得到3种改性吸附剂（FA-KOH、FA-HCl和FA-H2SO4）。采用BET表面积分析、FESEM、FTIR、XRD、TGA、拉曼光谱和元素分析对材料进行了表征。在改性后的样品中，FA-KOH的表面性能得到了最显著的改善，表面积从6增加到88 m2 g−1。FA-KOH在模拟胃液中的吸附量为66 mg g - 1，在模拟肠液中的吸附量为155 mg g - 1。系统评价了吸附剂剂量、接触时间、pH和初始AMI·HCl浓度的影响，并与市售药用活性炭（Norit）的吸附性能进行了比较。吸附动力学遵循伪一阶模型，而平衡数据最好用Freundlich等温线描述。热力学分析证实吸附过程是自发的、放热的。这些结果突出了化学改性粉煤灰作为一种低成本和可持续的替代吸附剂在制药应用中的潜力。

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引用次数: 0

Novel features of the ac conductivity, dielectric response, ferroelectric polarization and magnetoelectric coupling in M-type hexaferrite BaFe12O19 m型六铁氧体BaFe12O19交流电导率、介电响应、铁电极化和磁电耦合的新特性

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-05 DOI: 10.1016/j.matchemphys.2026.132142

Gara Kishor, R.N. Bhowmik

We report a comprehensive understanding of the dielectric, ferroelectric, and electrical transport properties of BaFe₁₂O₁₉, a typical M-type hexaferrite, over a wide temperature (123–523 K) and frequency (1 Hz–20 MHz) range. The analysis of ac conductivity, complex impedance, electric modulus and relative dielectric permittivity spectra indicated that both dipolar polarization and electronic charge transport contributed to the electrical response. The temperature evolution of electrical transport reveals successive changes in conduction mechanism, reflecting transitions of electrical conductivity between metallic-like state and semiconductor state associated with reorganization of the contributions from grain and grain-boundary in the sample depending on the range of temperature and applied ac field frequency. At low temperatures, the freezing of electric dipoles corresponds to a quantum-paraelectric state and nearly constant loss behaviour, while intermediate temperatures showed frustrated ferroelectric and relaxor state due to the competition between dipolar contribution and electronic conductivity. A phase boundary between the dipolar polarization and electronic conduction has been established, which shifts to higher temperature at higher applied frequency. A stable ferroelectric state has been indicated at higher temperatures and frequencies. The material showed a reasonably strong magneto-electric response at room temperature with magneto-electric coupling coefficient in the range of 7 – 17 mV cm⁻¹ Oe ⁻¹.

我们全面了解了典型的m型六铁氧体BaFe12O19在宽温度（123-523 K）和频率（1 Hz-20 MHz）范围内的介电、铁电和电输运性质。交流电导率、复阻抗、电模量和相对介电常数谱分析表明，偶极极化和电荷输运都对电响应有影响。电输运的温度演化揭示了传导机制的连续变化，反映了电导率在类金属态和半导体态之间的转变，这与样品中晶粒和晶界的贡献在温度范围和外加交流场频率下的重组有关。在低温下，电偶极子的冻结对应于量子准电态和几乎恒定的损耗行为，而在中等温度下，由于偶极贡献和电子导电性之间的竞争，表现为铁电和弛豫状态的受挫。在偶极极化和电子传导之间建立了一个相位边界，该边界在较高的施加频率下向较高的温度移动。在较高的温度和频率下，铁电状态稳定。材料在室温下表现出较强的磁电响应，磁电耦合系数在7 ~ 17 mV cm−1 Oe−1之间。

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引用次数: 0

Nickel pyrophosphate: Development, physicochemical properties and theoretical perspectives for energy storage and catalysis 焦磷酸镍：能源储存与催化的发展、理化性质及理论展望

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-05 DOI: 10.1016/j.matchemphys.2025.132004

Chaimaa Moukhfi , Abdelmalek Matine , Adil Chakir , Youssef Ghandi , Ali Barhoumi , Soufiane Zerraf , Mohamed Elalaoui Belghiti , Brahim El Bali , Said Belaaouad

This study focuses on the synthesis and characterization of nickel pyrophosphate (Ni₂P₂O₇), a promising material for energy storage and catalysis applications. Ni₂P₂O₇ was prepared by solid-state reaction from nickel oxide and phosphate, followed by extensive characterization by different experimental and theoretical techniques. X-ray diffraction analysis confirmed the formation of a monoclinic α-Ni₂P₂O₇ phase. Infrared and UV–Visible spectroscopy revealed the vibrational and optical properties of the material. Morphological analysis by transmission electron microscopy revealed a heterogeneous structure with grains ranging in size from 155 to 541 nm.

Theoretical calculations based on density functional theory allowed us to examine the chemical reactivity of Ni₂P₂O₇, revealing good stability of the material. The study of the molecular electrostatic surface and Hirshfeld analysis highlighted the active sites of the material, essential for its catalytic and electrochemical performances. Additionally, Monte Carlo simulations were conducted to evaluate the hydrogen adsorption on the Ni₂P₂O₇ (110) surface, showing an improvement in the adsorption efficiency with increasing H₂ concentration. These results highlight the potential of Ni₂P₂O₇ for applications in energy storage and conversion technologies.

研究了焦磷酸镍（Ni2P2O7）的合成和表征，这是一种极具储能和催化应用前景的材料。以氧化镍和磷酸盐为原料，采用固相反应法制备了Ni2P2O7，并用不同的实验和理论技术对Ni2P2O7进行了广泛的表征。x射线衍射分析证实形成单斜相α-Ni2P2O7。红外光谱和紫外可见光谱揭示了材料的振动和光学性质。透射电镜形貌分析显示其晶粒大小在155 ~ 541 nm之间，呈非均质结构。基于密度泛函理论的理论计算使我们能够检查Ni2P2O7的化学反应性，揭示了材料的良好稳定性。分子静电表面的研究和Hirshfeld分析强调了材料的活性位点，这对其催化和电化学性能至关重要。此外，通过蒙特卡罗模拟对Ni2P2O7（110）表面的氢吸附进行了评价，结果表明，随着H2浓度的增加，Ni2P2O7（110）表面的氢吸附效率有所提高。这些结果突出了Ni2P2O7在能量存储和转换技术中的应用潜力。

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引用次数: 0

Antibacterial characteristics and accelerated degradation of ZnCu-filled poly(L-lactide) scaffold 锌填充聚l -丙交酯支架的抗菌特性及加速降解

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-05 DOI: 10.1016/j.matchemphys.2026.132182

Long Liu , Jiamin Li , Yichao Wu , Jian Liu , Wenjun Fang , Shu Wen , Zongming Zhu

Poly-l-lactide (PLLA) is a promising bone implant material because of its favorable biocompatibility, biodegradability and outstanding processability. Nevertheless, it lacks antibacterial activity, which greatly limits its clinical application. In this study, degradable ZnCu particles were incorporated into PLLA scaffolds to endow them with antibacterial function via selective laser sintering. The mechanism was that copper ions and zinc ions released from the PLLA-ZnCu scaffold could kill bacteria by damaging cell membrane integrity, inactivating enzymes and restraining deoxyribonucleic acid replication. The relative bacterial viability of Escherichia coli and Staphylococcus aureus incubated with the PLLA-8ZnCu scaffold for 48 h was only 6.4 ± 1.7% and 9.4 ± 2.7%, respectively. Meanwhile, the weight loss percentage of the PLLA-16ZnCu scaffold (6.47 ± 0.2%) was approximately three times greater than that of the PLLA scaffold (1.89 ± 0.17%). The larger weight loss was mainly attributed to the acid-alkali neutralization reaction occurring between the alkaline degradation product of the ZnCu particles and the acidic degradation product of the PLLA matrix, which could simultaneously promote the degradation of both ZnCu particles and the PLLA matrix, ultimately accelerating scaffold degradation. Besides, the compressive strength and elastic modulus of the PLLA-ZnCu scaffolds were also enhanced owing to the dispersion strengthening effect of ZnCu particles. In addition, the PLLA-ZnCu scaffolds exhibited excellent cell viability and adhesion. These results suggest that the PLLA-ZnCu scaffold may be a potential candidate material for orthopedic implants.

聚l-丙交酯（PLLA）具有良好的生物相容性、生物可降解性和良好的加工性能，是一种很有前途的骨种植材料。然而，它缺乏抗菌活性，这极大地限制了其临床应用。本研究通过选择性激光烧结将可降解的ZnCu颗粒掺入PLLA支架中，赋予其抗菌功能。其机制是pla - zncu支架释放的铜离子和锌离子通过破坏细胞膜完整性、灭活酶和抑制脱氧核糖核酸复制等方式杀死细菌。pla - 8zncu支架培养48 h后，大肠杆菌和金黄色葡萄球菌的相对细菌活力分别仅为6.4±1.7%和9.4±2.7%。同时，PLLA- 16zncu支架的失重率（6.47±0.2%）约为PLLA支架（1.89±0.17%）的3倍。重量损失较大主要是由于ZnCu颗粒的碱性降解产物与PLLA基质的酸性降解产物发生酸碱中和反应，同时促进ZnCu颗粒和PLLA基质的降解，最终加速支架降解。此外，由于ZnCu颗粒的分散强化作用，pla -ZnCu支架的抗压强度和弹性模量也得到了提高。此外，pla - zncu支架具有良好的细胞活力和粘附性。这些结果表明pla - zncu支架可能是骨科植入物的潜在候选材料。

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引用次数: 0

Research on modification of viscoplastic solidification equation and constitutive behavior based on high-temperature rheological properties of Al6061 alloy 基于Al6061合金高温流变特性的粘塑性凝固方程修正及本构行为研究

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-05 DOI: 10.1016/j.matchemphys.2026.132187

Junpeng Zhang , Xinyu Jia , Qin Liu , Rui Guan , Cheng Ji , Xingang Ai , Shengli Li

In the numerical simulation modeling of semi-solid metal deformation, accurately determining the onset of metal viscoplastic deformation and employing high-quality constitutive equations are of paramount importance for simulating viscoplastic rheological behavior in the semi-solid state. Rheological parameters related to the critical solid volume fraction for viscoplasticity, along with other pertinent valuable parameters, are typically utilized as computational foundations for predicting the occurrence of viscoplastic deformation and simulating material flow responses. Therefore, this study conducted a fundamental analysis of the hot-working constitutive behavior of Al6061 alloy. By introducing cohesion c to further refine and optimize the viscoplastic equation, the rheological parameters A and B associated with the solid volume fraction were redefined. Building upon this, a modified Johnson-Cook (JC) constitutive model was developed to characterize the rheological behavior of Al6061 alloy during semi-solid processing, significantly reducing its prediction error from 24.02% to 7.87%, and the prediction accuracy increased by 67.5%. This enhancement markedly improved the model's capability to describe complex rheological behaviors under non-equilibrium solidification conditions.

在半固态金属变形的数值模拟建模中，准确确定金属粘塑性变形的起始点并采用高质量的本构方程对于模拟半固态金属的粘塑性流变行为至关重要。与粘塑性的临界固体体积分数相关的流变参数，以及其他相关的有价值的参数，通常被用作预测粘塑性变形发生和模拟材料流动响应的计算基础。因此，本研究对Al6061合金的热加工本构行为进行了基础分析。通过引入黏聚力c进一步细化和优化粘塑性方程，重新定义了与固体体积分数相关的流变参数A和B。在此基础上，建立了一种改进的Johnson-Cook （JC）本构模型，用于表征Al6061合金半固态加工过程中的流变行为，预测误差从24.02%显著降低到7.87%，预测精度提高了67.5%。这种增强显著提高了模型在非平衡凝固条件下描述复杂流变行为的能力。

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引用次数: 0

Molecular dynamics study on morphology influence of deposited graphene-based nanosheets on the tensile properties of calcium silicate hydrate composites 沉积石墨烯基纳米片形貌对水化硅酸钙复合材料拉伸性能影响的分子动力学研究

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-02-05 DOI: 10.1016/j.matchemphys.2026.132172

Yuting Qi , Shuaijie Lu , Siyao Wang , K.M.V.A.U. Bandara , Weiqiang Chen , Peng Qian , Yuan Gao

Graphene-based nanosheets (GNS) have great potential in enhancing cementitious composites, but their widespread application is limited by high costs and agglomeration issues. Recently, a negative-carbon, high-dispersion, cost-effective approach for nano-cement production was developed by combining GNS-reinforced cementitious composite preparation with methane catalytic pyrolysis. However, the influence of GNS deposition morphology on composite performance remains insufficiently understood. To address this, this study employed molecular dynamics (MD) simulation to systematically investigate the effect of four typical deposited GNS morphologies (flat, rippled, self-adhered, and collapsed) on the tensile properties of calcium silicate hydrate (C–S–H) composites. Results indicate that non-planar morphologies increase ductility by 15.9-125.6% and strain energy density by 15.8-122.0% compared to previously reported idealized graphene oxide. Notably, the reinforcing effect of the collapsed GNS on C–S–H is outstanding, improving the ductility and strain energy of the composites by 59.5-122% and 94.6-166.9%, respectively. Benefiting from its compact stacked structure, the collapsed GNS could delay crack propagation by restricting interlayer slip and stress transfer. Furthermore, we proposed a crack-bridging reinforcement theoretical model to demonstrate that GNS morphology affects stress concentration during partial delamination and pull-out, ultimately influencing nanosheet pull-out length and delaying matrix failure. The outcome of the current study not only deepens the understanding of the microscopic mechanism of GNS-enhanced cement-based materials but also advances the practical application of nano-engineering in the cement industry.

石墨烯基纳米片（GNS）在增强胶凝复合材料方面具有巨大的潜力，但其广泛应用受到高成本和团聚问题的限制。最近，将gns增强胶凝复合材料制备与甲烷催化热解相结合，开发了一种负碳、高分散、经济高效的纳米水泥生产方法。然而，GNS沉积形貌对复合材料性能的影响尚未得到充分的了解。为了解决这一问题，本研究采用分子动力学（MD）模拟方法系统研究了四种典型沉积GNS形态（扁平、波纹、自粘和折叠）对水合硅酸钙（C-S-H）复合材料拉伸性能的影响。结果表明，与之前报道的理想氧化石墨烯相比，非平面形态的氧化石墨烯的延展性提高了15.9-125.6%，应变能密度提高了15.8-122.0%。值得注意的是，崩塌GNS对C-S-H的增强作用显著，复合材料的延性和应变能分别提高了59.5 ~ 122%和94.6 ~ 166.9%。由于其致密的叠层结构，破坏后的GNS可以通过限制层间滑移和应力传递来延缓裂纹扩展。此外，我们提出了一个裂缝桥接加固理论模型，以证明GNS形态影响部分脱层和拉出过程中的应力集中，最终影响纳米片拉出长度和延迟基体破坏。本研究成果不仅加深了对gns增强水泥基材料微观机理的认识，而且推进了纳米工程在水泥工业中的实际应用。

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