Materials & Design最新文献_第7页

Interface chemistry and particle size distribution effects on the specific heat capacity of nanofluids 界面化学和粒径分布对纳米流体比热容的影响

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-07 DOI: 10.1016/j.matdes.2026.115451

Iván Carrillo-Berdugo , Ricardo Grau-Crespo , Javier Navas

Enhancing the specific heat capacity of nanofluids has long been reported but remains poorly understood, with inconsistent experimental evidence and a lack of predictive models. Here we introduce a simple yet physically grounded framework in which deviations from ideal mixture behaviour arise from an interface heat capacity term proportional to the nanoparticle surface area. Using extensive molecular dynamics simulations of metal–organic nanofluids, we show that the interface heat capacity is strongly dependent on the chemistry of the solid–liquid interface, larger for group 10 metals (Ni, Pd, Pt) (on the order of 10^-6 to 10^-5 J K⁻¹ m⁻²) than for group 10 metals (Cu, Ag, Au) (on the order of 10^-7 to 10^-6 J K⁻¹ m⁻²), and decreases sharply with temperature. Incorporating particle morphology and size distributions, the model predicts that nanofluids with high-aspect-ratio particles (i.e., 2D nanomaterials) and narrow size dispersity can exhibit moderate enhancements in specific heat, while spherical nanoparticles largely follow the ideal mixture limit. These results provide design guidelines for tailoring nanofluids with improved thermal storage and transfer performance.

提高纳米流体的比热容早已有报道，但由于实验证据不一致和缺乏预测模型，人们对其了解甚少。在这里，我们介绍了一个简单而物理接地的框架，其中偏离理想混合行为是由与纳米颗粒表面积成比例的界面热容项引起的。通过对金属-有机纳米流体进行广泛的分子动力学模拟，我们发现界面热容量强烈依赖于固液界面的化学性质，10族金属（Ni, Pd, Pt）的热容量（量级为10-6 ~ 10-5 J K−1 m−2）大于10族金属（Cu, Ag, Au）的热容量（量级为10-7 ~ 10-6 J K−1 m−2），并且随着温度的升高而急剧降低。结合颗粒形态和尺寸分布，该模型预测具有高纵横比颗粒（即二维纳米材料）和窄尺寸分散性的纳米流体可以适度增强比热，而球形纳米颗粒在很大程度上遵循理想的混合极限。这些结果为定制具有更好的热储存和传递性能的纳米流体提供了设计指南。

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引用次数: 0

Tailored interfacial design via in situ polymer integration enhances thermoelectric performance in Bi2Te3 通过原位聚合物集成定制的界面设计提高了Bi2Te3的热电性能

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-07 DOI: 10.1016/j.matdes.2026.115454

Cham Kim , Changwoo Lee , Hyun-Sik Kim , David Humberto Lopez

This study introduces a distinct interfacial engineering strategy based on in situ polymer integration, which provides an effective and controllable route for modulating charge and heat transport for the development of a high–performance thermoelectric material. A thermoelectric composite was fabricated via a reproducible one–pot chemical process, in which the conductive polymer was polymerized and simultaneously deposited onto Bi₂Te₃. This approach yielded finely dispersed polymer domains with minimized agglomeration, resulting in increased interfacial contact with Bi₂Te₃. These interfacial contacts promoted energy filtering, inducing energy–dependent carrier scattering and a clear decoupling between electrical resistivity and Seebeck coefficient. The composite also exhibited suppressed thermal conductivity, attributed to enhanced phonon and carrier scattering at the interfacial contacts. These transport behaviors were confirmed by systematic experimental characterization together with complementary theoretical modeling based on the single parabolic band approximation. The composite achieved a maximum ZT of ∼ 1.31 at 477 K and an average ZT of ∼ 1.15 over the temperature range of 300–550 K. In comparison to other low–temperature n–type thermoelectric materials, the composite offers not only excellent thermoelectric performance but also advantages in cost, processability, and flexible device compatibility, making it highly suitable for practical and scalable thermoelectric applications.

本研究提出了一种基于原位聚合物集成的独特界面工程策略，为高性能热电材料的发展提供了有效和可控的电荷和热传输调制途径。通过可重复的一锅化学工艺制备了热电复合材料，其中导电聚合物被聚合并同时沉积在Bi2Te3上。这种方法产生了分散良好的聚合物畴，团聚最小化，从而增加了与Bi2Te3的界面接触。这些界面接触促进了能量滤波，诱导了能量依赖的载流子散射，以及电阻率和塞贝克系数之间的明显解耦。由于界面接触处声子和载流子散射增强，复合材料的导热性也受到抑制。这些输运行为通过系统的实验表征和基于单抛物线带近似的互补理论建模得到了证实。该复合材料在477 K时ZT最大值为~ 1.31，在300-550 K温度范围内ZT平均值为~ 1.15。与其他低温n型热电材料相比，该复合材料不仅具有优异的热电性能，而且在成本、可加工性和灵活的器件兼容性方面具有优势，非常适合实际和可扩展的热电应用。

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引用次数: 0

Wet-spun hybrid hydrogel fibers exhibiting high electrical and mechanical stability in flexible electronics 湿纺杂化水凝胶纤维在柔性电子产品中表现出高的电气和机械稳定性

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-07 DOI: 10.1016/j.matdes.2026.115432

Animesh Sinha , Junho Kim , Sangyeun Park , Doheon Koo , Hongyun So

The ability to alter the crosslinking and network architectures of the three-dimensional polymers in hydrogels has prompted interest in their application in flexible electronics. However, ensuring long-term stability and balancing the mechanical strength and malleability of hydrogel materials remain challenging. This study accordingly synthesized ionic–electronic hydrogel fibers comprising a conductive Poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PSS) polymer, a lithium chloride inorganic salt, COOH-functionalized multi-walled carbon nanotubes (CNTs), glycerol, and different weight percentages of polyvinyl alcohol (PVA). First, the numerous advantages of the proposed ∼300 μm diameter hydrogel fibers over bulk hydrogels were detailed. Next, the distinct hybrid organic–inorganic composition of the fibers was shown to maintain steady functioning, with stable ionic conduction, a clear frequency dependent trend and long-term stability. Furthermore, the crosslinking among the PVA, CNTs, and PSS molecules was determined to improve the stability of electrical conductivity. Finally, the fibers withstood strains in excess of 250 % for over six months while sustaining flexibility and functional integrity, and their relative variation in resistance under cyclic strain (1000 cycles) exhibited remarkable durability and dependability. Therefore, the hydrogel fibers were shown to be well-suited to use in commercial-level smart textiles, biomimetic soft robotics, and energy-harvesting applications such as wearable electronic devices.

改变水凝胶中三维聚合物的交联和网络结构的能力引起了人们对其在柔性电子中的应用的兴趣。然而，确保水凝胶材料的长期稳定性和平衡机械强度和延展性仍然是一个挑战。本研究因此合成了由导电聚（3,4-乙烯二氧噻吩）聚苯乙烯磺酸盐（PSS）聚合物、氯化锂无机盐、cooh官能化多壁碳纳米管（CNTs）、甘油和不同重量百分比的聚乙烯醇（PVA）组成的离子电子水凝胶纤维。首先，详细介绍了所提出的~ 300 μm直径水凝胶纤维相对于散装水凝胶的众多优点。其次，该纤维具有明显的有机-无机杂化结构，具有稳定的离子传导、明显的频率依赖趋势和长期稳定性。此外，还确定了PVA、CNTs和PSS分子之间的交联可以提高导电性能的稳定性。最后，纤维承受超过250%的应变超过6个月，同时保持柔韧性和功能完整性，并且在循环应变（1000次循环）下其相对阻力变化表现出显著的耐久性和可靠性。因此，水凝胶纤维被证明非常适合用于商业级智能纺织品、仿生软机器人和能量收集应用，如可穿戴电子设备。

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引用次数: 0

Vanadium microalloying to regulate CrV phase interface characteristics and dislocation configuration in FeNiCoCr-based high-entropy alloys 钒微合金化对fenicocr基高熵合金中CrV相界面特征和位错构型的调节

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-07 DOI: 10.1016/j.matdes.2026.115462

Zixian Xiong , Lei Zhang , Zhiyu Feng , Xinlong Zhang , Chunyu Zhao

This study utilizes vanadium microalloying to investigate the influence of CrV phase on the evolution of dislocation configurations in Fe₃₀Ni₂₀Co₂₀Cr₂₀Si_10-xV_x high-entropy alloys. Vanadium addition transforms Cr-rich phase into nanoscale CrV phase at low concentrations, promoting a perpendicular dislocation arrangement at phase boundaries. This microstructural evolution results in significant mechanical property improvements: the ultimate tensile strength (UTS) increases by 22.9 % (from 459.08 MPa to 564.29 MPa), while the elongation exhibits a remarkable 57.2 % enhancement (from 30.82 % to 48.44 %). With increasing vanadium content, the CrV phases undergo coarsening and facilitate intragranular slip, resulting in dislocation realignment parallel to the phase boundaries. Which further boosts ductility to 67.87 % while maintaining superior strength (533.38 MPa). These results illustrate that precise control of vanadium content enables a transition in CrV phase behavior, from dislocation pinning to slip channel formation. This study reveals critical microstructure-property relationships, enabling strength-ductility optimisation in high-entropy alloys.

本研究利用钒微合金化技术研究了CrV相对Fe30Ni20Co20Cr20Si10-xVx高熵合金中位错构型演变的影响。钒的加入使富cr相在低浓度下转变为纳米级的CrV相，促进了相边界的垂直位错排列。这种微观组织的演变导致了显著的力学性能改善：极限抗拉强度（UTS）提高了22.9%（从459.08 MPa提高到564.29 MPa），伸长率提高了57.2%（从30.82%提高到48.44%）。随着钒含量的增加，CrV相发生粗化，有利于晶内滑移，导致平行于相界的位错重新排列。进一步提高了67.87%的塑性，同时保持了优异的强度（533.38 MPa）。这些结果表明，精确控制钒含量可以实现CrV相行为的转变，从位错钉住到滑动通道的形成。这项研究揭示了关键的微观组织-性能关系，使高熵合金的强度-塑性优化成为可能。

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引用次数: 0

Misfit-dependent interaction mechanisms between γ-phase dislocations and interfacial dislocation networks in nickel-based single crystal superalloys under [001] tensile loading [001]拉伸载荷下镍基单晶高温合金γ相位错与界面位错网络的misfit依赖相互作用机制

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-07 DOI: 10.1016/j.matdes.2026.115437

Yifeng Xing , Wenyue Zhao , Wanxin Yu , Yi Ru , Shan Li , Bin Gan , Shengkai Gong , Huibin Xu

Understanding the dislocation–interface interaction mechanisms at atomic-scale is crucial for improving the temperature capacity of Ni-based single-crystal superalloys. This study develops an atomistic model challenging yet closer to real superalloys to investigate the interaction between a 1/2[1 1 0] screw dislocation on γ {1 1 1} plane and γ/γ’ interfacial dislocation network under [0 0 1] tensile stress via molecular dynamics simulations. Negative lattice misfits are explicitly incorporated into the γ/γ’ slab models by using Re- and temperature-dependent lattice constants, enabling realistic representations of interfacial geometry and stress. The simulations reveal two distinct misfit-controlled interaction modes during isothermal relaxation. One involves the formation of Lomer–Cottrell locks under low absolute misfit condition, and the other is characterized by dislocation loop evolution and delayed absorption under high absolute misfit. These modes obviously influence the early-stage dislocation behavior leading to maximum stress under uniaxial tensile loading. Moreover, the maximum tensile stress occurs simultaneously with the complete decomposition of the misfit dislocation network, thereby causing local necking within the γ phase. Parametric regression analysis further indicates that temperature, Re content and misfit jointly modulate the deformation of γ-γ’ at high temperature. These findings are expected to provide theoretical insights for interface stability and mechanical behavior in advanced superalloys.

在原子尺度上理解位错-界面相互作用机制对于提高镍基单晶高温合金的耐温能力至关重要。本研究建立了一个具有挑战性但更接近真实高温合金的原子模型，通过分子动力学模拟研究了在[0 0 1]拉应力下γ{1 11 1}平面上1/2[1 10 10]螺位错与γ/γ′界面位错网络之间的相互作用。通过使用依赖于Re和温度的晶格常数，将负晶格错配明确地纳入γ/γ '板模型中，从而实现界面几何形状和应力的真实表示。模拟揭示了等温弛豫过程中两种不同的非拟合控制的相互作用模式。一种是低绝对失配条件下lomo - cottrell锁的形成，另一种是高绝对失配条件下位错环的演化和延迟吸收。在单轴拉伸载荷作用下，这些模式明显影响导致最大应力的早期位错行为。此外，最大拉应力发生在错配位错网络完全分解的同时，从而导致γ相内的局部颈缩。参数回归分析进一步表明，温度、Re含量和失配共同调节γ-γ′在高温下的变形。这些发现有望为高级高温合金的界面稳定性和力学行为提供理论见解。

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引用次数: 0

Mesoscale crystal plasticity modelling of Cu-Nb nanolaminates composites considering nonlocal effects and confined layer slip mechanisms 考虑非局部效应和约束层滑移机制的Cu-Nb纳米层合材料的中尺度晶体塑性建模

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-07 DOI: 10.1016/j.matdes.2026.115464

Benjie Ding, Mengkai Lu, Lvwen Zhou, Jianying Hu, Chao Xie, Minghua Zhang, Jianke Du

Nanolaminated materials have garnered considerable attention due to their high strength, elevated strain hardening rate, and measurable plasticity. The heightened strain hardening rate is attributed to the presence of back stress resulting from plastic deformation incompatibility between adjacent lamellae. However, the precise influence of back stress and geometrically necessary dislocations (GNDs) on kinematic hardening and isotropic hardening remains unclear, thereby limiting the understanding of their deformation mechanisms. To address this gap, we employed nanoscale Cu-Nb nanolaminates as a model system and developed a mesoscale plasticity model based on the confined layer slip (CLS) mechanism and the nonlocal effect (referred to as CLS-nonlocal model) of dislocation transport among material points to predict the hardening mechanism of the nanolaminates. By examining the role of GNDs, back stress, and dislocation flux in kinematic and isotropic hardening, the model highlights the influence of layer thickness on strain hardening and mechanical properties. Comparative analyses with the standard crystal plasticity model reveal the CLS-nonlocal model’s superior capability to capture the nuanced mechanical behaviors of nanolaminates, emphasizing its effectiveness in predicting strain hardening phenomena and stress distribution across varied layer thicknesses. This study enriches knowledge by effectively capturing the hardening characteristics of nanolaminates without necessitating the inclusion of explicit grain-dependent terms in the constitutive equations. Moreover, the developed model demonstrates versatility in its applicability to various other types of nanolaminates.

纳米层合材料由于其高强度、高应变硬化率和可测量的塑性而引起了相当大的关注。应变硬化率的提高是由于相邻片层之间的塑性变形不相容所导致的背应力的存在。然而，背应力和几何必要位错（GNDs）对运动硬化和各向同性硬化的确切影响尚不清楚，从而限制了对其变形机制的理解。为了解决这一问题，我们采用纳米级Cu-Nb纳米层合材料作为模型系统，建立了基于受限层滑移（CLS）机制和材料点间位错传递的非局部效应（简称CLS-非局部模型）的中尺度塑性模型来预测纳米层合材料的硬化机制。通过考察gds、背应力和位错通量在运动硬化和各向同性硬化中的作用，该模型突出了层厚对应变硬化和力学性能的影响。与标准晶体塑性模型的对比分析表明，cls -非局部模型在捕捉纳米层合材料细微力学行为方面具有优越的能力，强调了其在预测应变硬化现象和不同层厚应力分布方面的有效性。本研究通过有效捕获纳米层合材料的硬化特性而无需在本构方程中包含明确的晶粒相关项，从而丰富了知识。此外，所开发的模型显示其通用性，适用于各种其他类型的纳米层合材料。

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引用次数: 0

A tumor microenvironment-triggered biomineralized nanoplatform synergizes with lypressin for tumor blockade therapy 肿瘤微环境触发的生物矿化纳米平台与ly加压素协同作用用于肿瘤阻断治疗

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-06 DOI: 10.1016/j.matdes.2026.115460

Ke Li , Yufan Huang , Xiangjie Li , Qin Yin , Hao Gong , Aiguo Liu , Gang Zhao , Yu Liu

Clinical outcomes for osteosarcoma remain poor despite surgery and multi-agent chemotherapy. Biomineralization therapy can inhibit tumor growth by nucleating a calcified layer on the cancer cell surface, but its efficacy is limited by residual perfusion and metabolic compensation. Here, we report a tumor-microenvironment (TME)-responsive nanoplatform that integrates biomineralization with vascular infarction. Biomineralization-inducing nanoparticles (BMNPs) are electrostatically complexed with the vascular-blocking agent lysine vasopressin (LVP) to form BMNPs/LVP. In the acidic TME, BMNPs reorganize to chelate Ca²⁺ and deposit a pericellular calcified layer while simultaneously releasing LVP. The released LVP induces intratumoral thrombosis and vessel occlusion. This dual blockade synergistically restricts tumor proliferation and metastasis. In osteosarcoma models, BMNPs/LVP outperformed biomineralization monotherapy, yielding slower tumor growth, reduced metastatic burden, and prolonged survival, with favorable biocompatibility. These findings establish a biodegradable, tumor-targeted calcification-inducing nanoplatform combined with vascular infarction as a promising strategy for biomineralization-based cancer therapy.

尽管手术和多药化疗，骨肉瘤的临床结果仍然很差。生物矿化治疗可以通过在癌细胞表面形成一层钙化层来抑制肿瘤生长，但其效果受残余灌注和代谢代偿的限制。在这里，我们报道了一种肿瘤微环境（TME）响应纳米平台，该平台将生物矿化与血管梗死相结合。生物矿化诱导纳米颗粒（BMNPs）与血管阻断剂赖氨酸抗利尿素（LVP）静电络合形成BMNPs/LVP。在酸性TME中，BMNPs重组以螯合Ca2+并沉积细胞周钙化层，同时释放LVP。释放的LVP诱导肿瘤内血栓形成和血管闭塞。这种双重阻断协同抑制肿瘤的增殖和转移。在骨肉瘤模型中，BMNPs/LVP优于生物矿化单一疗法，肿瘤生长缓慢，转移负担减轻，生存期延长，具有良好的生物相容性。这些发现建立了一种生物可降解的、肿瘤靶向的钙化诱导纳米平台，结合血管梗死，作为一种基于生物矿化的癌症治疗的有希望的策略。

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引用次数: 0

Polyimide-based polymers: a new frontier in antimicrobial materials and healthcare applications 聚酰亚胺基聚合物：抗菌材料和医疗保健应用的新前沿

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-06 DOI: 10.1016/j.matdes.2026.115453

Ashwaria Mehra , Munmun Chakraborty , Sasmita Nayak

Polyimide-based materials have emerged as versatile candidates due to their exceptional thermal stability, mechanical robustness, and chemical resistance. Recent research highlights their antimicrobial, antifouling, and biocompatible properties, offering promising solutions for infection control and device safety. These materials inhibit microbial growth on surfaces without compromising biocompatibility, making them ideal for healthcare applications and reducing device-related infections. This review emphasizes the biomedical applications of polyimides, particularly as antimicrobial coatings for implants, wound dressings, and medical devices. This emphasis stems from the critical need in healthcare to reduce infections and ensure device compatibility with human tissues, a role that polyimide-based materials appear exceptionally suited to fulfill. Despite their potential, several challenges persist, including long-term stability, limited biocompatibility assessments, and regulatory compliance, which necessitate interdisciplinary research efforts. By refining fabrication and surface engineering techniques, polyimide-based materials could significantly impact infection control practices and related complications. Further, the review provides a comprehensive overview of current advancements in polyimide research and highlights areas for future research, aimed at fully harnessing the antimicrobial and biocompatibility potential of polyimides in healthcare sector.

聚酰亚胺基材料由于其优异的热稳定性、机械稳健性和耐化学性而成为多功能候选材料。最近的研究强调了它们的抗菌、防污和生物相容性，为感染控制和设备安全提供了有前途的解决方案。这些材料在不影响生物相容性的情况下抑制表面微生物的生长，使其成为医疗保健应用和减少设备相关感染的理想选择。本文综述了聚酰亚胺在生物医学上的应用，特别是在植入物、伤口敷料和医疗器械上的抗菌涂层。这种强调源于医疗保健领域对减少感染和确保设备与人体组织兼容的迫切需求，聚酰亚胺基材料似乎特别适合满足这一角色。尽管它们具有潜力，但仍存在一些挑战，包括长期稳定性、有限的生物相容性评估和法规遵从性，这些都需要跨学科的研究努力。通过改进制造和表面工程技术，聚酰亚胺基材料可以显著影响感染控制实践和相关并发症。此外，综述了聚酰亚胺研究的最新进展，并指出了未来的研究领域，旨在充分利用聚酰亚胺在医疗保健领域的抗菌和生物相容性潜力。

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引用次数: 0

Optimization of structural and poling strategies in piezoelectric elastomer composites for soft sensing applications 软测量用压电弹性体复合材料的结构优化和极化策略

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-06 DOI: 10.1016/j.matdes.2026.115457

Tasnim Missaoui , Xavier P. Morelle , Minh Quyen Le , Pierre-Jean Cottinet , Jean-Fabien Capsal , Guilhem Rival

Piezoelectric flexible sensors are emerging as key components in medical applications, offering unique electromechanical properties for various diagnostic and therapeutic purposes. In this study, ceramic-filled silicone composites were developed as high-performance piezoelectric materials suitable for soft biomedical sensing applications. To enhance their electromechanical response, a multi-parametric design strategy was adopted, combining three approaches: the use of bimodal particle size distribution and the dielectrophoretic alignment of these particles within the matrix, supported by an optimized poling process. Results revealed that composites with an oriented particle distribution, consisting of 25 % of micro-sized particles and 75 % of nano-sized particles exhibited significant improvements in piezoelectric coefficient (d₃₃) compared to composites with randomly distributed particles. Additionally, the piezoelectric transverse coefficient (d₃₁) was significantly improved under in situ poling conditions, particularly in nano-rich and hybrid systems. These findings underline the potential of combining particle alignment, size hybridization, and poling optimization in enhancing the performance of piezoelectric composites for innovative medical sensor applications.

压电柔性传感器是新兴的医疗应用的关键部件，为各种诊断和治疗目的提供独特的机电性能。在本研究中，陶瓷填充有机硅复合材料是一种高性能的压电材料，适用于软生物医学传感应用。为了增强其机电响应，采用了多参数设计策略，结合三种方法：使用双峰粒度分布和这些颗粒在矩阵内的介电泳排列，并通过优化的极化过程提供支持。结果表明，由25%的微颗粒和75%的纳米颗粒组成的定向颗粒分布的复合材料的压电系数（d33）比随机分布的复合材料有显著提高。此外，在原位极化条件下，特别是在富纳米和杂化体系中，压电横向系数（d31）显著提高。这些发现强调了结合颗粒排列、尺寸杂交和极化优化来提高压电复合材料在创新医疗传感器应用中的性能的潜力。

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引用次数: 0

Regularized ensemble: integrating frequentist-and-bayesian approach to polymer processing-to-property uncertainty 正则集成：将频率-贝叶斯方法集成到聚合物加工-性能不确定性中

IF 7.9 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials & Design

Pub Date : 2026-01-06 DOI: 10.1016/j.matdes.2025.115430

Han Liu , Liantang Li

Data-driven modeling of polymer processing–property relationship is key to predict and design polymeric product properties. However, this modeling is generally challenged by the lack of prediction uncertainty and reliability evaluation. Here, relying on Bayesian ensembling (BE) approach, we introduce a “regularized ensemble” (RE) strategy—featured by implementation convenience and uncertainty tunability—to evaluate polymer processing–property uncertainty, exemplified by neural network modeling of injection-molded polypropylene toughness. Inherited from BE approach to leverage and integrate Bayesian theory into frequentist statistics, we find that the RE model offers an accurate yet efficient uncertainty estimation when compared to baseline models using classical frequentist or Bayesian approach, including deep ensemble, Bayesian neural network, and Gaussian process regression. Impressively, trained by the real-world small, noisy dataset of 27 samplings in a 4-dimension design space of molding conditions, the RE model exhibits up to two times toughness predictability compared to baseline models, with the estimated uncertainty properly covering the experimental variations, enabling us to derive a stability metric to identify the promising process windows that yield stable specimens of high toughness. Overall, this work establishes an optimal uncertainty evaluation paradigm empowered by RE strategy, versatile to quantify prediction reliability of polymer processing–property modeling and generically material property designs.

聚合物加工-性能关系的数据驱动建模是预测和设计聚合物产品性能的关键。然而，由于缺乏预测的不确定性和可靠性评估，这种建模受到了普遍的挑战。本文以聚丙烯注塑成型韧性的神经网络建模为例，基于贝叶斯集成（BE）方法，引入了一种具有实现便便性和不确定性可调性的“正则化集成”（RE）策略来评估聚合物加工性能的不确定性。我们发现，与使用经典频率学或贝叶斯方法（包括深度集成、贝叶斯神经网络和高斯过程回归）的基线模型相比，RE模型提供了准确而有效的不确定性估计。令人印象深刻的是，通过在成型条件的4维设计空间中的27个样本的真实小而嘈杂的数据集进行训练，RE模型与基线模型相比显示出高达两倍的韧性可预测性，估计的不确定性适当地覆盖了实验变化，使我们能够得出一个稳定性度量来确定产生高韧性稳定样品的有希望的工艺窗口。总体而言，本研究建立了一个基于RE策略的最优不确定性评估范式，可用于量化聚合物加工性能建模和一般材料性能设计的预测可靠性。

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引用次数: 0