Journal of Materiomics最新文献_第9页

Room-temperature densified Al2O3-H3BO3 ceramics with excellent microwave dielectric properties and thermal conductivity for chip packaging 具有优异微波介电性能和导热性的室温致密Al2O3-H3BO3陶瓷

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-05-09 DOI: 10.1016/j.jmat.2025.101069

Zhan Zeng , Jin Cheng , Xinwei Xu , Hongye Wang , Yani Lu , Liang Sun , Naichao Chen , Xiaoyu Li , Boshen Zhang , Hong Wang

As electronic devices become increasingly miniaturized and demand greater integration, traditional packaging technologies face substantial challenges in meeting the needs for high-frequency performance and system reliability. Ceramic materials, known for their excellent dielectric properties and thermal stability, are promising candidates for advanced packaging applications. However, conventional high-temperature densification processes, which often exceed 1000 °C, restrict their compatibility with temperature-sensitive components in modern electronic systems. To overcome this limitation, we propose a novel approach to densify Al₂O₃H₃BO₃ ceramic at room temperature under low uniaxial stress. It is found that a H₃BO₃ facilitates plastic deformation in the medium of deionized water, enhancing the densification of Al₂O₃H₃BO₃ ceramics even at minimal uniaxial stress. The resulting material exhibits a high relative density of over 96% and possesses excellent microwave dielectric properties (relative permittivity

ε_{r}

: 2.84–5.37;

Q \times f

values: 12,924–69,000 GHz; resonant frequency

τ_{f}

values: −156.94 10⁻⁶ °C⁻¹ to −73.42 10⁻⁶ °C⁻¹) and thermal conductivity (

λ

values: 1.96–5.96 W·m⁻¹·K⁻¹). After co-firing with a silicon wafer, the ceramic maintains its structural integrity, with no observable atomic diffusion at the ceramic-silicon interface, rendering it a potential candidate for advanced packaging and integration technologies.

随着电子器件的小型化和集成度的提高，传统的封装技术在满足高频性能和系统可靠性方面面临着巨大的挑战。陶瓷材料以其优异的介电性能和热稳定性而闻名，是先进封装应用的有希望的候选者。然而，传统的高温致密化工艺通常超过1000°C，限制了它们与现代电子系统中温度敏感元件的兼容性。为了克服这一限制，我们提出了一种在室温下低单轴应力下致密化Al2O3-H3BO3陶瓷的新方法。发现H3BO3在去离子水介质中有利于塑性变形，即使在最小的单轴应力下也能增强Al2O3-H3BO3陶瓷的致密性。所得材料的相对密度高达96%以上，具有优异的微波介电性能(相对介电常数：2.84 ~ 5.37；取值范围：12924 - 69,000 GHz；谐振频率值：−156.94 10-6·°C-1 ~−73.42 10-6·°C-1)和导热系数（值：1.96 ~ 5.96 W·m-1·K-1）。在与硅片共烧后，陶瓷保持其结构完整性，在陶瓷-硅界面没有观察到原子扩散，使其成为先进封装和集成技术的潜在候选者。

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引用次数: 0

Multifunctional silica aerogel-infused paint for self-cleaning and radiative cooling 多功能二氧化硅气凝胶注入涂料自清洁和辐射冷却

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-05-03 DOI: 10.1016/j.jmat.2025.101070

Adil Al-Mahdouri , Aikifa Raza , Abdulrahman Al-Hashmi , Youbo Zhao , Krishna Mohan , Khalid Askar , TieJun Zhang

Massive energy is consumed to cool buildings for comfortable life in hot climates due to indoor air-conditioning, which necessitates the passive daytime radiative cooling of buildings. Given the high ambient temperature, it is essential to increase the thermal resistance of building walls through paints and enhance their durability to dust and aerosol contamination. In this work, a multifunctional composite paint, mainly consisting of inorganic pigments and mesoporous silica aerogel (SA), is proposed for passive radiative cooling, low thermal conductivity, and surface self-cleaning. In comparison with ordinary paint, the SA microparticles-infused composite paint can enhance the reflectance (ρ_VIS-NIR) to the solar irradiance by up to 15% in the visible and near-infrared ranges (0.3–2.5 μm). It also maintains the radiative cooling property with about 0.96 emissivity (ε_LWIR) in the atmospheric transparency windows (8–13 μm) for thermal radiation to dissipate into the cold outer space. Even after long-term outdoor exposure to harsh environmental conditions, SA-infused white paint can still maintain its spectral and wetting properties, achieving daytime cooling with 7.4 °C lower than the ambient temperature. Moreover, the SA infusion enables the paint to reduce the thermal conductivity by 50% and provide much better thermal insulation, while SA renders the paint surface hydrophobic and self-cleaning.

在炎热的气候条件下，由于室内空调的存在，需要消耗大量的能量来冷却建筑物，以满足人们舒适的生活，这就需要建筑物在白天进行被动辐射冷却。鉴于环境温度高，必须通过涂料增加建筑墙壁的耐热性，并提高其对灰尘和气溶胶污染的耐久性。本文提出了一种多功能复合涂料，主要由无机颜料和介孔二氧化硅气凝胶（SA）组成，具有被动辐射冷却、低导热和表面自清洁功能。与普通涂料相比，添加SA微粒的复合涂料在可见光和近红外波段（0.3 ~ 2.5 μm）对太阳辐射的反射率（ρVIS-NIR）提高了15%。在大气透明窗（8 ~ 13 μm）范围内，其发射率（εLWIR）保持在0.96左右，使热辐射散发到寒冷的外层空间。即使长期暴露在室外恶劣的环境条件下，sa注入的白色涂料仍然可以保持其光谱和润湿性能，实现比环境温度低7.4°C的日间冷却。此外，SA的注入使涂料的导热系数降低50%，并提供更好的隔热，同时SA使涂料表面疏水和自清洁。

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引用次数: 0

MgGa layered double hydroxides coating endow magnesium with antibacterial and osteogenic properties for guided-bone regeneration application Mg-Ga层状双氢氧化物涂层赋予镁抗菌和成骨性能，用于引导骨再生应用

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-05-02 DOI: 10.1016/j.jmat.2025.101071

Kui Xue , Min Xing , Tiantian Chen , Bingyun Xi , Haifeng Zhang , Kuicai Ye , Jiayin Feng , Wenhao Qian , Jiajun Qiu , Xuanyong Liu

For alveolar bone defects, magnesium membrane with the mechanical properties of shielding fibrocyte growth and sustainable release of Mg²⁺ is an excellent choice for guide bone regeneration (GBR) surgery. However, insufficient osteogenesis and bacterial infection have hindered its application. In this study, MgGa-LDH coating was successfully prepared, which delayed the degradation rate of the Mg membranes and greatly reduced the amount of hydrogen evolution. A weakly alkaline microenvironment (pH = 8.5) containing appropriate concentrations of Mg²⁺ and Ga³⁺ was successfully constructed, effectively promoting the adhesion and proliferation of MC3T3-E1 cells. It also upregulated the expression of alkaline phosphatase and collagen, which were conducive to the formation of mineralized nodules, and promoted the osteogenic differentiation of rat bone marrow mesenchymal stem cells in vitro. In addition, Ga³⁺ released from the coating and the generated alkaline microenvironment showed good antibacterial properties against S. aureus and E. coli. The MgGa-LDH coating can effectively reduce the degradation rate of Mg membranes and mitigate inflammation. The MgGa-LDH coating modified Mg membrane promoted new bone formation in cranial defect animal models. This bone-promoting Mg²⁺ and Ga³⁺ releasing platform and weak alkaline microenvironment creation system paves the way for the application of Mg membranes in the field of GBR.

对于牙槽骨缺损，具有屏蔽纤维细胞生长和Mg2+持续释放的力学性能的镁膜是引导骨再生（GBR）手术的理想选择。然而，成骨不足和细菌感染阻碍了其应用。本研究成功制备了Mg- ga - ldh涂层，延缓了Mg膜的降解速度，大大降低了析氢量。成功构建了适宜浓度Mg2+和Ga3+的弱碱性微环境（pH =8.5），可有效促进MC3T3-E1细胞的粘附和增殖。上调碱性磷酸酶和胶原蛋白的表达，有利于矿化结节的形成，促进体外培养大鼠骨髓间充质干细胞成骨分化。此外，涂层释放的Ga3+和生成的碱性微环境对金黄色葡萄球菌具有良好的抗菌性能。Mg- ga - ldh涂层可以有效降低Mg膜的降解率，减轻炎症反应。Mg- ga - ldh涂层修饰Mg膜促进颅骨缺损动物模型新骨形成。该促骨Mg2+和Ga3+释放平台和弱碱性微环境创建系统为Mg膜在GBR领域的应用铺平了道路。

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引用次数: 0

Observation of tunable terahertz optical response in nanoscale lithium ferrite driven by magnetic field and laser 磁场和激光驱动下纳米铁氧体锂可调谐太赫兹光响应的观察

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-05-02 DOI: 10.1016/j.jmat.2025.101068

Zhen Zhou , Lvkang Shen , Xiaohua Xing , Keyu Tan , Die Zou , Qiankun Zhang , Rui Zhu , Zhiyong Wang , Jianquan Yao , Ming Liu , Liang Wu

With the advancement of spintronics, tunability has emerged as a highly sought-after attribute of magnetic materials. Nevertheless, the comprehension of the terahertz (THz) optical characteristics of tunable magnetic materials driven by external excitation fields remains limited, necessitating further qualitative and quantitative investigation. Here we demonstrate the tunable optical properties of the LiFe₅O₈ (LFO)/F-Mica structure under magnetic field by a THz time-domain spectroscopy (THz-TDS) system. The prepared LFO/F-Mica structure shows significant changes in dielectric properties and absorption coefficients under different magnetic fields, which is attributed to the interaction of the magnetic field with the spins of ordered magnetic ions (Fe³⁺) located in a non-centrosymmetric coordination environment. In addition, we investigate the specific contribution of the external laser field to the THz optical parameters of the LFO/F-Mica. The dielectric properties and THz optical response of LFO/F-Mica significantly depend on the laser power under 532 nm laser pumping. The modulation effects of these diverse external fields reveal the potential of lithium ferrites for applications in the THz band. These findings offer valuable insights for the development of tunable multifunctional THz magnetic devices, with potential applications in the fields of communications, medicine, and nondestructive testing.

随着自旋电子学的进步，磁性材料的可调性已成为一种备受追捧的特性。然而，外界激发场驱动的可调谐磁性材料的太赫兹（THz）光学特性的理解仍然有限，需要进一步的定性和定量研究。本文利用太赫兹时域光谱（THz- tds）系统证明了LiFe5O8 (LFO)/F-Mica结构在磁场作用下的可调谐光学特性。制备的LFO/F-Mica结构在不同磁场下的介电性能和吸收系数发生了显著变化，这是由于磁场与位于非中心对称配位环境中的有序磁性离子（Fe3+）的自旋相互作用所致。此外，我们还研究了外部激光场对LFO/F-Mica的太赫兹光学参数的具体贡献。LFO/F-Mica的介电特性和太赫兹光学响应与532 nm激光泵浦下的激光功率密切相关。这些不同外场的调制效应揭示了锂铁氧体在太赫兹波段应用的潜力。这些发现为开发可调谐多功能太赫兹磁器件提供了有价值的见解，在通信、医学和无损检测领域具有潜在的应用前景。

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引用次数: 0

Multi-modal emissions from trinary active centers in piezoelectric semiconductor materials for intelligent sensing of stress and temperature 压电半导体材料中用于应力和温度智能传感的三活性中心多模态发射

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-05-02 DOI: 10.1016/j.jmat.2025.101073

Fanlei Qin , Yujie Chen , Jiawen Wang , Hangzhang Kou , Denghao Li , Zhen Xiao , Lihui Huang , Shiqing Xu , Gongxun Bai

Mechanoluminescence materials have important promise as smart phosphors, offering wide-ranging applications in sensing technologies. Nevertheless, the creation of photonic materials capable of responding to various external stimuli and demonstrating multiple functionalities in different contexts remains a major challenge. In this research, we synthesized the doped piezoelectric semiconductor CaZnOS, incorporating trinary luminescent centers. This material exhibited multi-modal responses to diverse stimuli, including ultraviolet and near-infrared light, mechanical stress, and temperature variations. Notably, it demonstrated rapid responsiveness to various forms of mechanical stress, with a response time on the millisecond scale and outstanding stability. By adjusting the doping ratio of emitting ions, we achieved modulation of luminescent colors. Furthermore, the integration of dual-mode emission facilitated highly sensitive temperature sensing, independent of external light sources. These findings indicate that our material holds great promise for applications in intelligent sensing of stress and temperature.

机械发光材料作为智能荧光粉具有重要的前景，在传感技术中有着广泛的应用。然而，创造能够响应各种外部刺激并在不同环境下展示多种功能的光子材料仍然是一个主要挑战。在本研究中，我们合成了掺杂三发光中心的压电半导体CaZnOS。该材料对各种刺激表现出多模态响应，包括紫外线和近红外光、机械应力和温度变化。值得注意的是，它对各种形式的机械应力表现出快速响应，响应时间在毫秒级，稳定性突出。通过调整发光离子的掺杂比例，实现了发光颜色的调制。此外，双模发射的集成促进了高灵敏度的温度传感，不依赖于外部光源。这些发现表明，我们的材料在智能感应应力和温度方面具有很大的应用前景。

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引用次数: 0

Effective long-term storage and repeatable mechanoluminescence of piezoelectrics LiNbO3:1%Pr3+, 0.5%Zn2+ 压电材料LiNbO3:1%Pr3+， 0.5%Zn2+的有效长期储存和可重复机械发光

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-05-02 DOI: 10.1016/j.jmat.2025.101072

Xiaoyu Yao , Lin Li , Wei Liu , Wenqi Wei , Minhong Jiang , Xiaojiang Mu , Jingtai Zhao , Guanghui Rao

In this study, we investigated a novel multifunctional piezoelectric phosphor LiNbO₃:1%Pr³⁺, 0.5%Zn²⁺, which exhibited outstanding mechanoluminescence (ML) characteristics due to the strategic incorporation of Zn²⁺. A dual-regulation mechanism is proposed by adjusting the charge transfer band (CTB) energy level position and optimizing the defect distribution, thus realizing high-brightness, long-term storage, and highly repeatable red emission in ML. The addition of Zn²⁺ can lower the CTB energy level of the phosphor, which leads to the easier transfer of ³P₀ electrons of Pr³⁺ to the ¹D₂ energy level through the CTB band, thus enhancing the ML red emission. The introduction of a small amount of Zn²⁺ effectively couple the trap structure with the piezoelectric properties of the material, significantly enhancing ML properties. Notably, the material exhibits excellent ML repeatability and long-term storage, maintaining a strong ML response even after 30 d. Density functional theory calculations of the phosphor confirmed that the doping of Zn²⁺ in LiNbO₃:1%Pr³⁺ optimized the trap concentration and distribution, thereby improving the ML performance. This multifunctional material holds great potential for use in electromechanical and optoelectronic devices, contributing to the development of smart devices with broader applications.

在本研究中，我们研究了一种新型多功能压电荧光粉LiNbO3:1%Pr3+， 0.5%Zn2+，由于Zn2+的策略性掺入，该荧光粉具有优异的机械发光（ML）特性。通过调整电荷转移带（CTB）能级位置和优化缺陷分布，提出了一种双调控机制，从而在ML中实现了高亮度、长期储存和高可重复性的红色发射。Zn2+的加入降低了荧光粉的CTB能级，使得Pr3+的3P0电子更容易通过CTB带转移到1D2能级，从而增强了ML的红色发射。少量Zn2+的引入有效地耦合了陷阱结构与材料的压电性能，显著提高了材料的ML性能。值得注意的是，该材料具有出色的ML重复性和长期存储能力，即使在30 d后也能保持较强的ML响应。荧光粉的密度泛函理论计算证实，在LiNbO3:1%Pr3+中掺杂Zn2+优化了陷阱浓度和分布，从而提高了ML性能。这种多功能材料在机电和光电子器件中具有巨大的应用潜力，有助于开发具有更广泛应用的智能器件。

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引用次数: 0

Tailoring microwave dielectric properties of MgAl5/4(Li1/3Ti2/3)3/4O4 ceramics for multi-band dielectric resonant antenna 多波段介电谐振天线用MgAl5/4(Li1/3Ti2/3)3/4O4陶瓷的微波介电特性定制

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-04-24 DOI: 10.1016/j.jmat.2025.101064

Zhicong Chen , Qianbiao Du , Guo Tian , Linzhao Ma , Longxiang Jiang , Chang Jiang , Zeyan Zhou , Hao Li

This study introduces a novel microwave dielectric ceramic, MgAl_5/4(Li_1/3Ti_2/3)_3/4O₄, tailored for modern communication technologies. MgAl_5/4(Li_1/3Ti_2/3)_3/4O₄ ceramics feature a composite spinel structure (Fd-3m space group) comprising MgAl₂O₄ and Li₄Ti₅O₁₂ type phases. By substituting Al³⁺ of MgAl₂O₄ ceramic with the composite ion (Li_1/3Ti_2/3)³⁺, differences in elemental diffusion induced by sintering temperature (1200–1280 °C) significantly affect the microwave dielectric properties: a low εᵣ (11.83) and enhanced microwave properties (Q×f = 79,381 GHz and τ_f = −28.5 × 10⁻⁶/°C) at 1240 °C. With further optimization of the ceramics, a near-zero τ_f is realized in 0.93MgAl_5/4(Li_1/3Ti_2/3)_3/4O₄-0.07CaTiO₃ ceramics with excellent comprehensive performance (ε_r = 14.36, Q×f = 44,144 GHz). Building on this, a multi-band dielectric resonant antenna (DRA) was designed for applications in communication and aeronautical radio navigation, featuring a wide relative bandwidth of 39.37% (5.97–6.49 GHz and 7.19–9.83 GHz). This study presents an optimization strategy for obtaining microwave dielectric ceramics with low ε_r, high Q×f, excellent frequency-temperature stability, low sintering temperature, and low density.

本文介绍了一种为现代通信技术量身定制的新型微波介质陶瓷MgAl5/4(Li1/3Ti2/3)3/4O4。MgAl5/4(Li1/3Ti2/3)3/4O4陶瓷具有由MgAl2O4和Li4Ti5O12型相组成的复合尖晶石结构（Fd-3m空间群）。用复合离子（Li1/3Ti2/3）3+取代MgAl2O4陶瓷的Al3+，烧结温度（1200 ~ 1280℃）引起的元素扩散差异显著影响了MgAl2O4陶瓷的微波介电性能：1240℃时εᵣ（11.8）较低，微波性能（Q×f = 79,381 GHz, τf = -28.5×10−6/°C）增强。进一步优化陶瓷，得到综合性能优良的0.93MgAl5/4(Li1/3Ti2/3)3/4O4-0.07CaTiO3陶瓷的τf接近于零（εr = 14.36, Q×f = 44,144 GHz）。在此基础上，设计了一种适用于通信和航空无线电导航的多频段介质谐振天线（DRA），相对带宽为39.37% （5.97 ~ 6.49 GHz和7.19 ~ 9.83 GHz）。本研究提出了一种获得低εr、高Q×f、优异的频温稳定性、低烧结温度和低密度微波介质陶瓷的优化策略。

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引用次数: 0

Domain knowledge-assisted materials data anomaly detection towards constructing high-performance machine learning models 面向高性能机器学习模型的领域知识辅助材料数据异常检测

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-04-24 DOI: 10.1016/j.jmat.2025.101066

Yue Liu , Shuchang Ma , Zhengwei Yang , Duo Wu , Yali Zhao , Maxim Avdeev , Siqi Shi

Machine learning (ML) is widely applied to accelerate materials design and discovery due to its outperforming capability of data analysis and information extraction. However, experimental and computational errors typically lead to emerging data anomalies, harming the performance of ML models. Most currently used anomaly detection methods are purely data-driven, which has limited capability of learning complicated factors in materials data. Here, we propose a domain knowledge-assisted data anomaly detection (DKA-DAD) workflow, where materials domain knowledge is encoded as symbolic rules. Three detection models are designed for evaluating the correctness of individual descriptor value, correlation between descriptors, and similarity between samples, respectively, and one modification model is constructed for comprehensive governance. We construct 180 synthetic datasets by injecting noise into 60 structured materials datasets collected from materials ML studies, to validate its potential utility and applications. DKA-DAD achieves a 12% F1-score improvement in anomaly detection accuracy on synthetic datasets compared to purely data-driven approach and the ML models trained on materials datasets processed through DKA exhibit an average 9.6% improvement in R² for the property prediction. Our work provides a data anomaly detecting approach under the guidance of materials domain knowledge towards accelerating materials design and discovery based on ML.

机器学习以其优异的数据分析和信息提取能力被广泛应用于材料的设计和发现。然而，实验和计算错误通常会导致新出现的数据异常，从而损害ML模型的性能。目前使用的异常检测方法大多是纯数据驱动的，对材料数据中复杂因素的学习能力有限。在此，我们提出了一个领域知识辅助数据异常检测（DKA-DAD）工作流，其中材料领域知识被编码为符号规则。设计了三个检测模型，分别用于评估单个描述符值的正确性、描述符之间的相关性和样本之间的相似性，并构建了一个修改模型进行综合治理。我们通过将噪声注入到从材料ML研究中收集的60个结构化材料数据集中，构建了180个合成数据集，以验证其潜在的效用和应用。与纯粹的数据驱动方法相比，DKA- dad在合成数据集上的异常检测精度提高了12%，通过DKA处理的材料数据集训练的ML模型在属性预测方面的R2平均提高了9.6%。我们的工作提供了一种在材料领域知识指导下的数据异常检测方法，以加速基于ML的材料设计和发现。

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引用次数: 0

Ultrahigh energy storage performance via defect engineering in Sr0.7Bi0.2TiO3 lead-free relaxor ferroelectrics 通过 Sr0.7Bi0.2TiO3 无铅弛豫铁电体中的缺陷工程实现超高储能性能

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-04-21 DOI: 10.1016/j.jmat.2025.101065

Yutao Luo , Tianyang Zheng , Song Liu , Yunfei Liu , Yinong Lyu , Jin Luo

With the development of advanced electronic memory and the advocacy of environmental friendliness, lead-free relaxor ferroelectric capacitors with slim hysteresis loops have received great attention in high power energy storage applications. However, various emerging defects in Sr_0.7Bi_0.2TiO₃ based relaxor ferroelectric films can result in inferior energy storage performance. In this work, Mn doping is utilized to modify the defects caused by the excessive Bi compensation in the Sr_0.7Bi_0.2TiO₃ relaxor ferroelectric thin films. Those Mn doped Sr_0.7Bi_0.2TiO₃ thin films exhibits significantly improved recoverable energy storage density by more than one order of magnitude with an ultrahigh energy storage density (126 J/cm³). By analyzing the change of the chemical environment and using the scanning transmission electron microscopy, we reveal these improved energy storage performances arises from the formation of defect dipoles of Mn²⁺ at B site with oxygen vacancies, suppressing the volume of oxygen vacancies and titanium vacancies simultaneously, and the slush-like “single domain” structure with fluctuated B-site cation displacements stabilized and confined in a single nano-sized crystal grain. This chemical modification strategy in this work can serve as a regular approach to suppress the defects and improve the energy storage performance in ferroelectric thin films with volatile elements.

随着先进电子存储技术的发展和对环境友好的倡导，具有细磁滞回线的无铅弛豫铁电电容器在大功率储能领域的应用受到了广泛的关注。然而，Sr0.7Bi0.2TiO3基弛豫铁电薄膜中出现的各种缺陷导致其储能性能较差。本文采用Mn掺杂的方法对Sr0.7Bi0.2TiO3弛豫铁电薄膜中由于Bi补偿过多而产生的缺陷进行了修正。Mn掺杂的Sr0.7Bi0.2TiO3薄膜的可回收储能密度显著提高了一个数量级以上，达到了126 J/cm3的超高储能密度。通过对化学环境变化的分析和扫描透射电镜的分析，我们发现这些储能性能的提高是由于Mn2+在具有氧空位的B位形成缺陷偶极子，同时抑制了氧空位和钛空位的体积，并且具有波动的B位阳离子位移的泥状“单畴”结构稳定并被限制在单个纳米晶粒中。本研究的化学改性策略可作为抑制含挥发性元素铁电薄膜缺陷和提高其储能性能的常规方法。

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引用次数: 0

Electrocaloric effects in ferroelectrics and multiferroics from first principles 从第一原理看铁电体和多铁电体的热效应

IF 8.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2025-04-19 DOI: 10.1016/j.jmat.2025.101063

Zhijun Jiang , Xueqing Wan , Bin Xu , Jorge Íñiguez-González , Laurent Bellaiche

The electrocaloric (EC) effect characterizes the change in temperature or entropy of a material under the application of an external electric field. Ferroelectric and multiferroic materials have attracted considerable interest due to their potential for efficient solid-state refrigeration in a broad range of applications. In this review, we present recent applications of first-principles-based effective Hamiltonian, second-principles method, and spin Heisenberg model to study the EC effect in ferroelectrics, relaxor ferroelectrics, and multiferroic materials. Specifically, these methods are used to investigate the EC effect in perovskite ferroelectrics Pb(Zr_0.4Ti_0.6)O₃, (Ba_0.5Sr_0.5)TiO₃, PbTiO₃, BaTiO₃ and PbTiO₃/SrTiO₃ superlattices, relaxor ferroelectrics Ba(Zr, Ti)O₃ and Pb(Mg, Nb)O₃, as well as rare-earth-substituted BiFeO₃, BiCoO₃ and BiFeO₃ multiferroics, and Nd-substituted BiFeO₃ antiferroelectric solid solutions. Large electrocaloric responses are predicted in some of these compounds. In addition, we review the phenomenological models that can be used to analyze and understand these EC effect results.

电热（EC）效应表征了材料在外加电场作用下的温度或熵的变化。铁电和多铁材料由于其在广泛的应用中具有高效固态制冷的潜力而引起了相当大的兴趣。本文综述了基于第一性原理的有效哈密顿量、第二原理方法和自旋海森堡模型在铁电体、弛豫铁电体和多铁材料中研究EC效应的最新应用。具体来说，这些方法用于研究钙钛矿铁电体Pb(Zr0.4Ti0.6)O3, (Ba0.5Sr0.5)TiO3, PbTiO3， BaTiO3和PbTiO3/SrTiO3超晶格，弛豫铁电体Ba(Zr, Ti)O3和Pb(Mg, Nb)O3，以及稀土取代的BiFeO3， BiCoO3和BiFeO3多铁质和nd取代的BiFeO3反铁电固溶体中的EC效应。在这些化合物中，预计会有较大的电热反应。此外，我们回顾了可用于分析和理解这些EC效应结果的现象学模型。

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引用次数: 0