Journal of Materiomics最新文献_第4页

Intercalation strategy induced superior energy storage performance in Aurivillius Bi6Ti3FeAlO18 film under low and medium electric fields 在低电场和中电场条件下，嵌入策略诱导Aurivillius Bi6Ti3FeAlO18薄膜具有优异的储能性能

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101113

Quanlong Liu , Yanxia Zhang , Runjie Wang , Xiurong Feng , Lei Zhang , Yan Liu , Zhehong Tang , Fei Guo , Jieyu Chen , Yuchen Ye , Yunpeng Zhou

A new type of lead-free dielectric film capacitor with high energy density and rapid charge-discharge performance under a low and medium applied electric field is essential for electrical and electronic systems. Herein, we propose an efficient and straightforward approach to enhance the energy storage performance of the Aurivillius Bi₅Ti₃FeO₁₅ film through intercalation strategy. The insertion of BiAlO₃ units, which have a weak domain-forming potential, into the Bi₅Ti₃FeO₁₅ matrix establishes an ergodic relaxor. This modification further increases the difference between the maximum polarization and the remanent polarization. Under 1500 kV/cm, the Bi₆Ti₃FeAlO₁₈ film exhibits an excellent energy storage density of 67.5 J/cm³, along with a high energy storage efficiency of 75.5%. This leads to an exceptionally high energy storage response coefficient, which surpasses those of most dielectric films. Furthermore, the Bi₆Ti₃FeAlO₁₈ film exhibits outstanding thermal stability within a temperature range of −30 °C–150 °C, commendable frequency stability from 0.05 kHz to 20.00 kHz, and remarkable fatigue resistance after 1 × 10⁸ cycles. This study investigates a potential lead-free material suitable for low-electric-field-driven capacitors and also lays a foundation for developing Aurivillius-type lead-free high-energy-storage applications at low and medium electric fields through intercalation strategy.

新型无铅介质薄膜电容器具有高能量密度和在低、中等外加电场下快速充放电的性能，是电气和电子系统中必不可少的材料。在此，我们提出了一种通过插层策略来提高Aurivillius Bi5Ti3FeO15薄膜储能性能的有效而直接的方法。将具有弱结构域形成电位的BiAlO3单元插入到Bi5Ti3FeO15矩阵中，建立了遍历弛豫。这种修改进一步增加了最大极化和剩余极化之间的差异。在1500 kV/cm下，Bi6Ti3FeAlO18薄膜的储能密度为67.5 J/cm3，储能效率为75.5%。这导致一个异常高的能量存储响应系数，这超过了那些大多数介电薄膜。此外，Bi6Ti3FeAlO18薄膜在-30°C至150°C的温度范围内具有出色的热稳定性，在0.05 kHz至20.00 kHz范围内具有良好的频率稳定性，并且在1 × 108次循环后具有出色的抗疲劳性能。本研究探索了一种适合于低电场驱动电容器的潜在无铅材料，也为通过嵌入策略开发中、低电场的aurivillius型无铅高能量存储应用奠定了基础。

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引用次数: 0

Damage tolerance and cyclic stability of 3D-architected Al2O3/polymer composites 三维结构Al2O3/聚合物复合材料的损伤容限和循环稳定性

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101112

Wanyu Li, Keqiang Zhang, Zijian Zhang, Yingjie Feng, Chunlei Wan

The inherent brittleness and unpredictable catastrophic fracture of ceramic materials significantly limit their reliability in engineering applications, necessitating innovative approaches to enhance energy absorption capacity and cyclic load tolerance for structural components. This study presents a novel strategy for fabricating high-strength and cyclically-stable Al₂O₃/polymer composites through digital light processing (DLP) 3D printing of triply periodic minimal surface (TPMS) architectures combined with polymer infiltration. Mechanical characterization revealed exceptional quasi-static compressive strength of (201.9 ± 13.2) MPa coupled with remarkable energy absorption capacity reaching (40.1 ± 0.8) MJ/m³. The synergistic combination of TPMS structural design and extrinsic polymer toughening mechanisms induced progressive failure patterns characterized by extensive crack deflection and controlled interfacial debonding. Notably, the architected composites demonstrated outstanding cyclic durability, sustaining over 100 cycles at 60% and 70% maximum stress levels while maintaining 73 cycles at 80% stress level. Mechanical analysis attributed this performance enhancement to the polymer matrix's dual role in stress redistribution and energy dissipation accumulation during cyclic loading. This bioinspired structural design paradigm effectively addresses traditional ceramics' brittleness limitations, demonstrating significant potential for engineering applications in extreme environments requiring damage tolerance and load cycling reliability.

陶瓷材料固有的脆性和不可预测的灾难性断裂严重限制了其在工程应用中的可靠性，因此需要创新方法来提高结构构件的能量吸收能力和循环载荷承受能力。本研究提出了一种通过数字光处理（DLP） 3D打印结合聚合物渗透的三周期最小表面（TPMS）结构来制造高强度和循环稳定的Al2O3/聚合物复合材料的新策略。力学特性表明，准静态抗压强度为（201.9±13.2）MPa，吸能能力为（40.1±0.8）MJ/m3。TPMS结构设计和外源聚合物增韧机制的协同作用导致了以广泛裂纹挠曲和受控界面脱粘为特征的渐进式破坏模式。值得注意的是，这种结构复合材料表现出了出色的循环耐久性，在60%和70%的最大应力水平下可以维持100多次循环，而在80%的应力水平下可以维持73次循环。力学分析将这种性能增强归因于聚合物基体在循环加载过程中应力重新分布和能量耗散积累的双重作用。这种受生物启发的结构设计范式有效地解决了传统陶瓷的脆性限制，在需要损伤容限和载荷循环可靠性的极端环境中展示了巨大的工程应用潜力。

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引用次数: 0

Toward inorganic flexible π-shaped thermoelectric generators with high output power density: From materials to devices 迈向高输出功率密度无机柔性π形热电发生器：从材料到器件

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101146

Kun Hu , Luohong Si , Jie Gao , Lei Miao , Sijing Zhu , Shiyuan Zhao , Jun-Liang Chen , Jianhua Zhou , Kunihito Koumoto

Flexible thermoelectric generators (f-TEGs) have emerged as among the most promising candidates to address the persistent energy supply challenges associated with wearable electronics. To achieve practical applications of inorganic π-shaped f-TEGs rapidly requires enhancing their output power density, which represents the primary and pivotal objective. This review distills three main factors that govern output power density, namely, the power factor of thermoelectric materials, the geometric and packaging configurations of f-TEGs, as well as the effective temperature gradient across the f-TEGs. Further, the principal optimization strategies adopted for these factors over recent years are outlined. The strategies encompass approaches such as carrier concentration modulation, carrier scattering mechanism regulation, and energy band engineering to enhance the power factor, finite element simulations and numerical computations for optimizing geometric structure and packaging, and the integration of hydrogels and phase change materials into flexible heat sinks to establish and maintain sufficiently large temperature differences. Additionally, the discussion extends to the flexibility of inorganic materials and generators themselves. Finally, the concluding section addresses the challenges and critical issues confronting the development of flexible thermoelectric materials and generators.

柔性热电发电机（f- teg）已成为解决与可穿戴电子产品相关的持续能源供应挑战的最有希望的候选者之一。快速实现π形无机f-TEGs的实际应用，需要提高其输出功率密度，这是首要和关键的目标。本文总结了影响输出功率密度的三个主要因素，即热电材料的功率因数，f- teg的几何和封装结构，以及f- teg的有效温度梯度。此外，概述了近年来针对这些因素采用的主要优化策略。这些策略包括载流子浓度调制、载流子散射机制调节和能带工程等方法来提高功率因数，有限元模拟和数值计算来优化几何结构和封装，以及将水凝胶和相变材料集成到柔性散热器中以建立和保持足够大的温差。此外，讨论扩展到无机材料和发电机本身的灵活性。最后，总结部分阐述了柔性热电材料和发电机发展面临的挑战和关键问题。

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引用次数: 0

A core-shell structure to realize high thermoelectric performance in Fe and Sb co-doped GeTe materials 采用核壳结构实现Fe和Sb共掺GeTe材料的高热电性能

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101108

Fengting Mao , Zhongwei Zhang , Sijing Zhu , Chengyan Liu , Jie Gao , Jun-Liang Chen , Xiaoyang Wang , Tong Xing , Lei Miao

GeTe is a promising medium-temperature thermoelectric material. However, an excessively high concentration of Ge holes leads to a high hole carrier concentration, which can degrade its performance. Though carrier concentration reduction via doping has been pursued as a principal optimization approach, the strong interdependence between key transport parameters and carrier concentration severely limited the overall enhancement efficacy. In this work, a simple composite method is employed to achieve synergistic optimization of carrier concentration and carrier mobility, thereby increasing the power factor and reducing the lattice thermal conductivity. Sb and Fe form a core-shell structure, which effectively scatters phonons and reduces the lattice thermal conductivity, achieving a minimum value of 0.59 W⸱m⁻¹⸱K⁻¹ at 723 K. Additionally, Fe doping enhances the effective mass, improves the Seebeck coefficient, and significantly boosts the power factor, which reaches a peak value of 43.0 μW⸱cm⁻¹⸱K⁻² at 623 K. The results demonstrate that the sample Ge_0.885Sb_0.1Fe_0.015Te achieves a maximum zT of approximately 2.13 at 723 K and an average zT (zT_avg) of 1.43 within the temperature range of 323 K–773 K. This work provides an effective path to enhance the performance of GeTe-based thermoelectric materials.

GeTe是一种很有前途的中温热电材料。然而，过高的锗空穴浓度会导致空穴载流子浓度过高，从而降低其性能。虽然通过掺杂降低载流子浓度是一种主要的优化方法，但关键输运参数与载流子浓度之间的强烈相互依赖性严重限制了整体增强效果。本文采用简单的复合方法，实现载流子浓度和载流子迁移率的协同优化，从而提高功率因数，降低晶格导热系数。Sb和Fe形成核壳结构，有效散射声子，降低晶格导热系数，在723 K时达到最小值0.59 W⸱m-1⸱K - 1。此外，Fe的掺入提高了有效质量，提高了Seebeck系数，显著提高了功率因数，在623 K时达到峰值43.0 μW⸱cm-1⸱K - 2。结果表明，样品Ge0.885Sb0.1Fe0.015Te在723 K时zT最大值约为2.13，在323 ~ 773 K温度范围内zTavg平均值为1.43。本研究为提高gete基热电材料的性能提供了一条有效途径。

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引用次数: 0

Design of gradient pore structure, high conductivity and superhydrophilicity to ensure high performance SiC nanowire supercapacitors under 0–60 °C 设计梯度孔结构，高导电性和超亲水性，确保0-60℃下SiC纳米线超级电容器的高性能

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101092

Huimin Liu , Xin Zhang , Jingwen Deng , Xujiang Chao , Liyuan Han , Kezhi Li , Xuemin Yin , Hejun Li

Design and optimization of electrode material structures are critical steps in the development of supercapacitors. This work presented a design strategy based on SiC nanowires (NWs) as supercapacitor electrode with gradient pore structure, superhydrophilicity, and enhanced conductivity. SiCNWs were in-situ fabricated on a carbon fabric substrate radially via chemical vapor deposition (CVD), constructing conical channels with gradient pore sizes that generate capillary forces and promote ion transport. An ultrathin pyrolytic carbon (PyC) shell (4.98 nm) was coated on the SiCNWs, to improve electrical conductivity without compromising pore structure or wettability. SiCNWs@PyC electrodes with a diameter of ∼0.93 μm exhibited excellent electrochemical performance from 0 to 60 °C. At 25 °C and a current density of 0.2 mA/cm², the areal capacitance of SiCNWs@PyC electrode was 32.48 mF/cm², representing 227.58% of the areal specific capacitance of pure SiCNWs. At 60 °C, the capacitance remained high at 28.09 mF/cm² under the same current density. The in-situ growth strategy and high mechanical stability of the material enabled the symmetric supercapacitor to maintain outstanding rate performance and cycling stability across a wide temperature range. The SiCNWs@PyC core-shell nanostructure is a promising supercapacitor electrode material, offering valuable insights for the development of next-generation energy storage devices.

电极材料结构的设计与优化是超级电容器发展的关键环节。本文提出了一种基于SiC纳米线作为具有梯度孔结构、超亲水性和增强电导率的超级电容器电极的设计策略。通过化学气相沉积（CVD）在碳织物基底上径向原位制备SiCNWs，构建具有梯度孔径的锥形通道，产生毛细力并促进离子传输。在SiCNWs上涂覆了一层4.98 nm的超薄热解碳（PyC）壳，在不影响孔隙结构和润湿性的情况下提高了导电性。直径为~ 0.93 μm的SiCNWs@PyC电极在0 ~ 60°C范围内表现出优异的电化学性能。在25℃、0.2 mA/cm2电流密度下，SiCNWs@PyC电极的面电容为32.48 mF/cm2，为纯SiCNWs的面比电容的227.58%。在60℃时，在相同电流密度下，电容保持在28.09 mF/cm2的高位。原位生长策略和材料的高机械稳定性使对称超级电容器在宽温度范围内保持出色的速率性能和循环稳定性。SiCNWs@PyC核壳纳米结构是一种很有前途的超级电容器电极材料，为下一代储能器件的开发提供了有价值的见解。

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引用次数: 0

Unraveling the relationship between the multilayer network structure and mechanical properties of alkali-free aluminosilicate glass 揭示无碱铝硅酸盐玻璃多层网状结构与力学性能的关系

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101096

Yong Yang , Xin Cao , Tingting Yao , Jiang Han , Hua Zhai , Shan Wang , Haolin Yang , Bingjie Wang , Gang Zhou , Wentao Hu , Lifen Shi , Shuyong Chen , Xusheng Qin , Shou Peng

Alkali-free aluminosilicate glass has several advantages, including a low thermal expansion coefficient and density, high elastic modulus, and excellent chemical and thermal stability, making it an ideal substrate material for TFT-LCD and OLED applications. Understanding the relationship between the composition-microstructure-properties of this glass is crucial for designing materials with optimal properties and suitable process parameters. In this work, we investigated how the composition affects the microstructure and properties of alkali-free aluminosilicate substrate glass. We elucidated the relationship between composition-microstructure-properties through experiments and molecular dynamics simulations. As B₂O₃ replaced Al₂O₃ in the glass, the content of [AlO₄] in the network structure decreased, while the amounts of [BO₃] and [BO₄] increased. The triangular structure of [BO₃] expanded the network, reduced its connectivity, and loosened the overall structure. Consequently, the glass melt's viscosity, viscous activation energy, and melting temperature decreased. This study provided essential data and a theoretical foundation for industrial production based on the composition-microstructure-properties relationship.

无碱铝硅酸盐玻璃具有几个优点，包括低热膨胀系数和密度，高弹性模量，以及优异的化学和热稳定性，使其成为TFT-LCD和OLED应用的理想基板材料。了解这种玻璃的成分-微观结构-性能之间的关系对于设计具有最佳性能和合适工艺参数的材料至关重要。在本工作中，我们研究了成分如何影响无碱铝硅酸盐基板玻璃的微观结构和性能。我们通过实验和分子动力学模拟阐明了成分-微观结构-性能之间的关系。随着B2O3在玻璃中取代Al2O3，网络结构中[AlO4]的含量降低，[BO3]和[BO4]的含量增加。[BO3]的三角形结构扩大了网络，降低了网络的连通性，使整体结构松散。因此，玻璃熔体的粘度、粘滞活化能和熔融温度都降低了。该研究为基于成分-显微组织-性能关系的工业生产提供了必要的数据和理论基础。

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引用次数: 0

Broadening of infrared radiation band based on inorganic metamaterials for radiative cooling 基于无机超材料的辐射冷却红外波段展宽

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101093

Huan Liu , Yingxin Yang , Atsha Ambar , Dongdong Liang , Jie Ren , Zhiqiang Fan , Man Nie , Ying Sun , Cong Wang

Radiative cooling (RC) represents a crucial heat dissipation method for spacecraft and electronic devices. In these applications, broader infrared radiation contributes to more efficient cooling. Inorganic materials are extensively employed due to their exceptional resistance to photothermal degradation. However, the narrow infrared intrinsic absorption peaks of these materials present a significant challenge in broadening their radiation bands. This study introduces an innovative square-column metamaterial (SCMM) developed through the integration of a metasurface with an inorganic multilayer film, specifically Si₃N₄/Al₂O₃/SiO₂/Si₃N₄/Ag/(etched Si substrate), using optical etching technology. The incorporation of the metasurface structure extends and regulates the radiation band of the inorganic multilayer film from 8–13 μm to 8–20 μm. Through size adjustment of the square column, the emissivity in the 8–20 μm wavelength range increases from 80.3% to 92.1%. The achievement of broad and high infrared radiation is attributed to localized surface plasmon resonance and metal–insulator–metal cavities in the micrometer array. Moreover, the SCMM demonstrates excellent cooling characteristics in actual temperature measurements. This research offers an innovative approach for RC materials to address spectral requirements in specific applications.

辐射冷却是航天器和电子设备散热的一种重要方式。在这些应用中，更广泛的红外辐射有助于更有效的冷却。无机材料由于其优异的抗光热降解性能而被广泛应用。然而，这些材料的窄红外本征吸收峰在拓宽其辐射带方面提出了重大挑战。本研究介绍了一种创新的方柱超材料（SCMM），该材料是通过使用光学蚀刻技术将超表面与无机多层膜（特别是Si3N4/Al2O3/SiO2/Si3N4/Ag/（蚀刻Si衬底））集成而开发的。超表面结构的加入将无机多层膜的辐射带从8-13 μm扩展到8-20 μm。通过调整方形柱的尺寸，8 ~ 20 μm波长范围内的发射率由80.3%提高到92.1%。广泛和高红外辐射的实现归功于局域表面等离子体共振和微米阵列中的金属-绝缘体-金属腔。此外，SCMM在实际温度测量中显示出良好的冷却特性。这项研究为RC材料提供了一种创新的方法来解决特定应用中的光谱要求。

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引用次数: 0

Data-augmented machine learning models for oxynitride glasses via Wasserstein generative adversarial network with gradient penalty and content constraint 基于梯度惩罚和内容约束的Wasserstein生成对抗网络的氮化氧玻璃数据增强机器学习模型

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101111

Jing Tian , Yuan Li , Min Guan , Jijie Zheng , Jingyuan Chu , Yong Liu , Gaorong Han

Data-driven machine learning methods have been proven highly successful in predicting glass properties, but hampered when dealing with small datasets, such as oxynitride glasses with excellent mechanical properties and chemical stability. Here, a data augmentation method based on the Wasserstein Generative Adversarial Network with Gradient Penalty (GP) and Content Constraint Penalty (CP) terms, a generative deep-learning model via the adversarial training of a generator and a discriminator, was established, in which the GP and CP terms ensure training stability and the physical rationality of the generated samples. The results indicate that the generated samples improve the performance of the oxynitride glass composition-property models trained with the XGBoost algorithm in terms of prediction accuracy and generalization capability. Furthermore, the augmented models outperform the general glass prediction model, GlassNet, over 101 experimental samples not included in the training datasets. Based on SHAP's single feature analysis and feature interaction analysis, the interpretability study further sheds light on the contributions of elements and the interactive effects of element pairs on the properties of oxynitride glasses. These achievements not only provide reliable models for the composition-property studies of oxynitride glasses but also offer a novel strategy for developing high-performance data-driven models under data scarcity scenarios.

数据驱动的机器学习方法已被证明在预测玻璃性能方面非常成功，但在处理小数据集时受到阻碍，例如具有优异机械性能和化学稳定性的氮化氧玻璃。本文建立了一种基于Wasserstein梯度惩罚（GP）和内容约束惩罚（CP）项的生成式深度学习模型（通过生成器和判别器的对抗训练）的数据增强方法，其中GP和CP项保证了训练稳定性和生成样本的物理合理性。结果表明，生成的样品在预测精度和泛化能力方面提高了用XGBoost算法训练的氮化氧玻璃成分-性能模型的性能。此外，增强模型在101个未包含在训练数据集中的实验样本上优于一般的玻璃预测模型GlassNet。基于SHAP的单特征分析和特征相互作用分析，可解释性研究进一步揭示了元素的贡献以及元素对相互作用对氮化氧玻璃性能的影响。这些成果不仅为氮化氧玻璃的组成性能研究提供了可靠的模型，而且为在数据稀缺的情况下开发高性能数据驱动模型提供了一种新的策略。

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引用次数: 0

Computational methods for designing geometry-engineered thermoelectric devices 设计几何工程热电器件的计算方法

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-01-01 DOI: 10.1016/j.jmat.2025.101144

Haiyang Li, Seong Eun Yang, Jae Sung Son

Thermoelectric devices (TEDs) have attracted great attention due to their capability to directly convert heat into electricity or vice versa, enabling applications in waste heat recovery and active cooling. The energy conversion efficiency of TEDs is dictated by both intrinsic material properties and device-level structural features that govern heat and charge transport. Recently, the geometric design of thermoelectric (TE) legs has emerged as a transformative strategy to regulate thermal and electrical transport and ultimately improve efficiency. These geometric designs are increasingly developed through computational modeling and numerical simulations. This article provides a comprehensive overview of computational modelling methods for designing geometry-optimized TEDs, emphasizing how advanced geometric designs and modelling techniques are used to enhance energy conversion efficiency and thermal management. We cover fundamental principles, theoretical modelling, and various computational methods, including gradient-based and non-gradient-based techniques as well as machine learning approaches. Key factors influencing device performance are identified, and representative case studies illustrate the impact of innovative leg geometries on power density and reliability. Finally, we summarize current challenges and propose future research directions to advance the geometric optimization of TEDs through intelligent, robust, and efficient computational frameworks.

热电器件（ted）由于其直接将热转化为电或反之亦然的能力而引起了极大的关注，从而使余热回收和主动冷却的应用成为可能。TEDs的能量转换效率取决于材料的固有特性和控制热量和电荷传输的器件级结构特征。最近，热电（TE）腿的几何设计已经成为一种革命性的策略，可以调节热电传输，最终提高效率。这些几何设计越来越多地通过计算建模和数值模拟来发展。本文全面概述了设计几何优化的TEDs的计算建模方法，强调如何使用先进的几何设计和建模技术来提高能量转换效率和热管理。我们涵盖了基本原理，理论建模和各种计算方法，包括基于梯度和非基于梯度的技术以及机器学习方法。确定了影响器件性能的关键因素，并通过代表性案例研究说明了创新腿的几何形状对功率密度和可靠性的影响。最后，我们总结了当前面临的挑战，并提出了未来的研究方向，以通过智能、鲁棒和高效的计算框架推进ted的几何优化。

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引用次数: 0

Atomic scale octahedral distortion and enhanced collective polarity underlying large polarization in ferroelectric perovskite oxides 铁电性钙钛矿氧化物的原子尺度八面体畸变和集体性极性增强

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-12-31 DOI: 10.1016/j.jmat.2025.101159

Xiali Liang , Jian Wang , Wanbiao Hu

Chemical doping represents a crucial and effective approach for controlling electricity and also many other properties, but the underlying mechanisms connecting dopant-induced structural evolutions to emergent functionalities remain incompletely understood. To address this knowledge gap, the atomic-level mechanism of the enhanced electric polarization in a typical perovskite ferroelectric oxide BiFeO₃ (BFO) is unveiled. B-site Mn-dopping, with bringing about atomic-level lattice and charge evolutions, clearly accelerates the local lattice distortion i.e. enhanced Fe/Mn displacement and (Fe/Mn)O₆ octahedral rotation. This facilitates large-scale polarization orientation alignment to create the enhanced collective polarity while manifesting an overall ferroelectric polarization of up to ∼160 μC/cm². Local lattice distortion also promotes the Jahn-Teller effect because of the increasing proportion in Mn³⁺ (3d⁴ configuration) that could instigate symmetry-breaking stretching and bending distortions of (Fe/Mn)O₆ octahedra with showing improved magnetic moments. Our findings uncover the ferroelectricity-enhanced origination and offer a new paradigm for principally designing ferroelectric functions.

化学掺杂是控制电和许多其他特性的重要而有效的方法，但是将掺杂诱导的结构演变与紧急功能联系起来的潜在机制仍然不完全清楚。为了解决这一知识空白，揭示了典型钙钛矿铁电氧化物BiFeO3 （BFO）中增强电极化的原子水平机制。b位Mn掺杂带来原子级晶格和电荷演化，明显加速了局部晶格畸变，即Fe/Mn位移和（Fe/Mn）O6八面体旋转增强。这有利于大规模极化取向对齐，从而产生增强的集体极性，同时显示出高达160 μC/cm2的总体铁电极化。局部晶格畸变也促进了Jahn-Teller效应，因为增加了Mn3+ （3d4构型）的比例，可以引发（Fe/Mn）O6八面体的对称断裂、拉伸和弯曲畸变，并表现出改善的磁矩。我们的发现揭示了铁电性增强的起源，并为铁电功能的主要设计提供了一个新的范例。

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引用次数: 0