Journal of Materiomics最新文献_第3页

Strain-engineered flexoelectricity and oxygen vacancy dynamics for modulating interfacial charge transport in BaTiO3 应变工程柔性电和氧空位动力学对BaTiO3中界面电荷输运的调节

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-11-06 DOI: 10.1016/j.jmat.2025.101145

Guoyang Shen, Zhibin Wen, Zhiguo Wang, Longlong Shu

Strain engineering has emerged as a powerful strategy for tailoring the ferroelectric properties and interfacial charge transport behaviors in complex oxide heterostructures. However, the underlying coupling mechanisms between strain-induced polarization reversal and defect-mediated barrier modulation remain in-depth understanding. In this study, controllable strain gradients are introduced through the use of intermediate layers to simultaneously manipulate the polarization orientation of BaTiO₃ thin films and modulate interfacial barrier properties. We systematically investigate the interplay among strain states, polarization behavior, and oxygen vacancy dynamics. Opposing strain states induce distinct polarization orientations in BaTiO₃, as confirmed by phase reversal and local hysteresis loops. Vacuum annealing is employed to tune the overall oxygen vacancy concentration, while flexoelectric field induced by strain gradient governs the migration and spatial distribution of vacancies. Compressive and tensile strains respectively drive oxygen vacancy accumulation near the surface or at the bottom interface, thereby modulating the Schottky barrier height and associated rectifying behavior. These results reveal a synergistic mechanism whereby flexoelectric polarization and strain-driven redistribution of oxygen vacancy cooperatively regulate charge transport in ferroelectric heterostructures.

应变工程已成为调整复杂氧化物异质结构中铁电性质和界面电荷输运行为的有力策略。然而，应变诱导的极化逆转和缺陷介导的势垒调制之间的耦合机制仍有待深入研究。在本研究中，通过使用中间层引入可控应变梯度，同时操纵BaTiO3薄膜的极化取向和调节界面势垒性质。我们系统地研究了应变状态、极化行为和氧空位动力学之间的相互作用。相反的应变状态在BaTiO3中诱导出明显的极化取向，这一点由相反转和局部磁滞回线证实。真空退火可调节整体氧空位浓度，应变梯度诱导的柔性电场控制空位的迁移和空间分布。压缩应变和拉伸应变分别驱动表面或底部界面附近的氧空位积累，从而调节肖特基势垒高度和相关的整流行为。这些结果揭示了一种协同机制，即挠曲电极化和应变驱动的氧空位重分配协同调节铁电异质结构中的电荷输运。

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引用次数: 0

Development of high-performance asymmetric supercapacitors based on MXene and Mn-doped Zn ferrite composites for energy storage applications 基于MXene和mn掺杂Zn铁氧体复合材料的高性能非对称储能超级电容器的研制

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-11-26 DOI: 10.1016/j.jmat.2025.101147

Irfan Sabir , He Mingxia , Hafeez Anwar , Muhammad I. Masud , Mohammed Aman , Muhammad Kashif

In this work, Mn_xZn_1-xFe₂O₄ (MZF) ferrite and MXene (Ti₃C₂T_x) composites were addressed to enhance the electrochemical performance. MXene is a relatively new material belonging to the 2D layered family and is mainly used to enhance the electrochemical features of electrode materials. The incorporation of MZF material acts as a conductive bridge, affecting the structural stability and electrochemical features of Ti₃C₂T_x MXene. MZF nanoparticles were embedded with Ti₃C₂T_x MXene to develop a hybrid MXene@MZF₁ electrode composite. The structural formation of composites was investigated using Raman spectroscopy, XRD, SEM, EDX, TEM, and XPS. The electrochemical examination of the prepared composite revealed a significant increase in specific capacitance. The (MXene)₇₅(Mn_0.05Zn_0.95Fe₂O₄)₂₅ electrode material was exposed to a gravimetric specific capacitance of 646.9 F/g at a scanning rate of 5 mV/s. Moreover, an asymmetric supercapacitor (ASC) device was constructed, achieving a specific energy of approximately 47 W·h·kg⁻¹ and a power density of 4937.1 W/kg, respectively. An excellent capacitance retention of 128.9% and coulombic efficiency of 99% were observed after 6000 GCD duty cycles. This study confirmed the good stability of the MXene@MZF₁ electrode compound after experimental and theoretical investigations. Therefore, MXene-based MZF₁ electrode materials enhanced electrochemical properties and improved cyclic durability for the ASC device.

本文研究了MnxZn1-xFe2O4 （MZF）铁氧体和MXene （Ti3C2Tx）复合材料的电化学性能。MXene是一种相对较新的材料，属于二维层状族，主要用于增强电极材料的电化学特性。MZF材料的掺入起到导电桥的作用，影响了Ti3C2Tx MXene的结构稳定性和电化学特性。将MZF纳米颗粒与Ti3C2Tx MXene包埋，制备了一种杂化MXene@MZF1电极复合材料。采用拉曼光谱、XRD、SEM、EDX、TEM和XPS对复合材料的结构形成进行了研究。对所制备的复合材料进行电化学测试，发现其比电容显著提高。（MXene）75(Mn0.05Zn0.95Fe2O4)25电极材料在5 mV/s扫描速率下的重量比电容为646.9 F/g。此外，构建了非对称超级电容器（ASC）器件，其比能量约为47 W·h·kg−1，功率密度为4937.1 W/kg。在6000 GCD占空比下，电容保持率为128.9%，库仑效率为99%。本研究通过实验和理论研究证实了MXene@MZF1电极化合物具有良好的稳定性。因此，基于mxeni的MZF1电极材料增强了ASC器件的电化学性能，提高了循环耐久性。

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引用次数: 0

Synergistic effect of tri-doping with Mn, Ge, and Bi and thermoelectric enhancement of SnTe induced by grain boundary engineering and nanostructuring Mn、Ge和Bi三掺杂的协同效应与晶界工程和纳米结构诱导的SnTe热电增强

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-08-13 DOI: 10.1016/j.jmat.2025.101119

Donghyun Shin , U. Sandhya Shenoy , Hyejeong Choi , Joseph Ngugi Kahiu , Eun-Ji Meang , Kwi-Il Park , Kwan-Ho Park , D. Krishna Bhat , Ho Seong Lee

In this study, we propose grain boundary engineering and nanostructuring to enhance the thermoelectric performance of SnTe through tri-doping with Mn, Ge, and Bi. The synergistic effects on the band structure were analyzed through DFT calculations and validated through a series of doping experiments with each dopant. The nonstoichiometrically tri-doped sample exhibits a unique microstructure, characterized by MnGe precipitates along the grain boundaries and coherently embedded nanostructures within the matrix. These microstructural features, combined with the effects of each dopant, synergistically enhanced the thermoelectric properties, yielding a maximum zT of 1.32 at 873 K. The thermoelectric generator exhibited a maximum output power of 661 μW at ΔT = 485 K, confirming its viability for mid-temperature thermoelectric applications.

在这项研究中，我们提出了晶界工程和纳米结构，以提高SnTe的热电性能，通过三掺杂Mn， Ge和Bi。通过DFT计算分析了协同效应对能带结构的影响，并通过对每种掺杂剂的一系列掺杂实验进行了验证。非化学计量三掺杂样品显示出独特的微观结构，其特征是Mn-Ge沿晶界析出，并且在基体内具有相干嵌入的纳米结构。这些微观结构特征，结合每种掺杂剂的影响，协同增强了热电性能，在873 K时产生了1.32的最大zT。该热电发生器在ΔT = 485 K时的最大输出功率为661 μW，证实了其在中温热电应用的可行性。

引用次数: 0

Microwave/terahertz dielectric properties of high-Q willemite ceramics: Dual control through non-stoichiometric design and Ge4+ substitution 高q碲陶瓷的微波/太赫兹介电性能：通过非化学计量设计和Ge4+取代的双重控制

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-08-20 DOI: 10.1016/j.jmat.2025.101118

Yutian Lu, Weijia Guo, Chongyang Zhang, Bowen Yin, Hui Zhang, Zhenxing Yue

The advancement of communication technologies demands dielectric materials with superior performance characteristics, particularly low permittivity and minimal dielectric loss. This study investigates Ge⁴⁺-substituted willemite ceramics, including Zn₂Si_1–xGe_xO₄ (ZS-xGe, x = 0 and 0.1) and Zn_1.8Si_1–yGe_yO_3.8 (ZS-yGe, y = 0 to 0.3), synthesized via the conventional solid-state method. The non-stoichiometric design effectively suppresses the formation of ZnO. The intrinsic and extrinsic losses of the ZS-xGe ceramics are separated by a systematic comparative analysis of the dielectric losses in the terahertz band, and the extrinsic losses are fitted by the Drude term in the Lorentz-Drude dielectric response model. Consequently, ZS-yGe ceramics exhibit lower ε_r and significantly improved Q×f values across microwave to terahertz band. In ZnO-free ceramics, Ge⁴⁺ substitution enhances the ionic polarizability, the unit cell volume and the bond strain, increasing ε_r and Q×f values (decreasing intrinsic losses), and decreasing τ_f. The optimized Zn_1.8Si_0.9Ge_0.1O_3.8 ceramics demonstrate superior dielectric properties with ε_r = 6.66, Q×f = 225,500 GHz and τ_f = −60.0 × 10⁻⁶ °C⁻¹ at 12.45 GHz, and ε_r = 7.02, Q×f = 401,800 GHz at 1 THz. These novel ceramics are positioned as promising candidates for next-generation microwave and terahertz communication devices.

通信技术的进步要求介质材料具有优异的性能特征，特别是低介电常数和最小介电损耗。本文研究了采用常规固相法合成的Ge4+取代钛酸铝陶瓷，包括Zn2Si1-xGexO4 （ZS-xGe, x = 0和0.1）和Zn1.8Si1-yGeyO3.8 （ZS-yGe, y = 0 ~ 0.3）。非化学计量设计有效地抑制了ZnO的形成。通过对ZS-xGe陶瓷在太赫兹波段的介电损耗进行系统的比较分析，分离了ZS-xGe陶瓷的本征损耗和外在损耗，并利用Lorentz-Drude介电响应模型中的Drude项拟合了外在损耗。因此，ZS-yGe陶瓷在微波到太赫兹波段表现出较低的εr和显著提高的Q×f值。在无zno陶瓷中，Ge4+取代提高了离子极化率，提高了晶胞体积和键应变，增加了εr和Q×f值（减小了本征损耗），降低了τf。优化Zn1.8Si0.9Ge0.1O3.8陶瓷展示卓越的介电性能与εr = 6.66,问×f = 225500 GHz和τf = −60.0 × 10−6 °C−1 12.45 GHz,和εr = 7.02 Q×f = 401800 GHz 1 太赫兹。这些新型陶瓷被定位为下一代微波和太赫兹通信设备的有前途的候选者。

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引用次数: 0

Negative thermal expansion ScF3 ceramic for electronic packaging applications 负热膨胀ScF3陶瓷电子封装应用

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-09-09 DOI: 10.1016/j.jmat.2025.101126

Jin Cheng , Hongye Wang , Xinwei Xu , Naichao Chen , Zhan Zeng , Xiaoyu Li , Biao Guo , Binfeng Zhao , Hong Wang

To meet the demands of miniaturization and integration in modern electronic packaging, developing materials with low coefficient of thermal expansion (CTE) is essential to reduce thermal stress and enhance device reliability. In this study, the dense negative thermal expansion ceramic ScF₃ was prepared with a CTE of −8.86 × 10⁻⁶/°C. The ScF₃ ceramic was cold sintered at 150 °C, exhibiting a low permittivity of 5.3 and a high quality factor (Q×f) of 14,700 GHz. By incorporating ScF₃ to the hexagonal boron nitride (BN) ceramic, the CTE of ScF₃BN composite ceramic was adjusted to 3.36 × 10⁻⁶/°C, establishing compatibility with silicon-based chips. And finite element simulations verified that ScF₃BN composite significantly reduces thermal stress compared to Li₂MoO₄ or Al₂O₃ ceramics. Furthermore, this work demonstrates the potential of cold-sintered ScF₃ to regulate thermal expansion in packaging substrates, paving the way for improved performance in next-generation electronic devices.

为了满足现代电子封装小型化和集成化的要求，开发低热膨胀系数（CTE）材料是降低热应力和提高器件可靠性的必要条件。本研究以-8.86×10-6 /°C的CTE制备了致密负热膨胀陶瓷ScF3。ScF3陶瓷在150°C下进行冷烧结，其介电常数低至5.3，质量因子（Q×f）高达14,700 GHz。通过将ScF3掺入六方氮化硼（BN）陶瓷中，将ScF3-BN复合陶瓷的CTE调节到3.36×10-6 /°C，建立了与硅基芯片的相容性。有限元模拟验证了ScF3-BN复合材料与Li2MoO4或Al2O3陶瓷相比显著降低了热应力。此外，这项工作证明了冷烧结ScF3调节封装基板热膨胀的潜力，为提高下一代电子器件的性能铺平了道路。

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引用次数: 0

DFT insights on iron-based layered perovskites as oxygen catalysts 铁基层状钙钛矿作为氧催化剂的DFT研究

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-09-26 DOI: 10.1016/j.jmat.2025.101128

M. Elena Arroyo-de Dompablo, Marianela Gomez-Toledo

Density Functional Theory (DFT)-derived electronic descriptors are key to accelerating the design of effective ORR/OER catalysts. The O 2p-band center, in particular, is a robust descriptor of catalytic activity in perovskite oxides. This study examines the O 2p-band center in Fe⁴⁺ perovskite-type layered oxides, focusing on the Ruddlesden Popper (RP) phases Sr₂FeO₄ and Sr₃Fe₂O_7, as well as the high-Tc superconductor YSr₂Cu₂FeO_8. The analysis emphasizes trends driven by compositional modifications. The O 2p-band centers of Sr_2–2xLa_2xFeO₄ and Sr_3–3xLa_3xFe₂O₇ (0 < x < 1) correlate linearly with the Fe oxidation state, and span a wide energy range (−1.2 eV to −4.7 eV with PBE+U; −1.9 eV to −4.7 eV with SCAN). Partial substitution of Fe with 3d transition metals (TM) in Sr₂Fe_7/8xM_1/8O₄ shifts the O 2p band center, with the more electronegative TMs bringing it closer to the Fermi level. RP–Sr₂FeO₄ exhibits remarkable tunability of the O 2p-band center, enabling the compositionally driven design of oxygen catalysts with potentially improved activity–stability balance. In contrast, YSr₂Cu₂FeO_7+δ (0 < δ < 1) shows no correlation between the O 2p-band center and Fe oxidation states, likely due to a change in Fe coordination from octahedral (δ = 1) to tetrahedral (δ = 0). The O 2p-center values (−0.9 eV to −1.3 eV with PBE+U; −1.5 eV to −2 eV with SCAN) suggest that YSr₂Cu₂FeO_7+δ could potentially catalyze the ORR/OER, though stability over operation time remains a challenge.

密度泛函理论（DFT）衍生的电子描述符是加速设计有效ORR/OER催化剂的关键。特别是o2p -带中心，是钙钛矿氧化物催化活性的有力描述符。本研究考察了Fe4+钙钛矿型层状氧化物中的O 2p-带中心，重点研究了Ruddlesden Popper （RP）相Sr2FeO4和Sr3Fe2O7，以及高tc超导体YSr2Cu2FeO8。分析强调由成分变化驱动的趋势。Sr2-2xLa2xFeO4和Sr3-3xLa3xFe2O7的O - 2p波段中心（0 < x < 1）与Fe氧化态呈线性相关，且能量范围较宽（PBE+U为-1.2 eV至-4.7 eV； SCAN为-1.9 eV至-4.7 eV）。在Sr2Fe7/8xM1/8O4中，三维过渡金属（TM）部分取代Fe使o2p带中心移位，电负性越强的TM使其更接近费米能级。RP-Sr2FeO4表现出明显的o2o -波段中心可调性，使氧催化剂的组成驱动设计具有潜在的改善活性-稳定性平衡。相比之下，YSr2Cu2FeO7+δ (0 < δ < 1)在O 2p-带中心和铁氧化态之间没有相关性，可能是由于铁的配位从八面体（δ = 1）转变为四面体（δ = 0）。o2o中心值（PBE+U为-0.9 ~ -1.3 eV； SCAN为-1.5 ~ -2 eV）表明，YSr2Cu2FeO7+δ可能催化ORR/OER，但稳定性仍是一个挑战。

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引用次数: 0

Mesh-channel-integrated transparent devices with hybrid conductive networks for enhanced electromechanical sensing 用于增强机电传感的带有混合导电网络的网状通道集成透明器件

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-12-22 DOI: 10.1016/j.jmat.2025.101155

Thi Sinh Vo , Truong Sinh Nguyen , Seung-Hyun Lee , Kyunghoon Kim

Flexible and transparent strain sensors with high sensitivity were fabricated by embedding hybrid networks of carbon nanotubes (CNTs) and carbon (C) nanoparticles into micro-mesh polydimethylsiloxane (PDMS) substrates. The resulting devices exhibited optical transmittance above 70% and haze below 7%, ensuring unobtrusive integration on skin. Systematic variation of CNT:C ratios (0:1, 1:1, 2:1, 3:1) revealed that the 2:1 hybrid achieved optimal performance, combining uniform dispersion, strong interfacial adhesion, and robust conductive pathways. The optimized device (S2-PDMS) demonstrated a maximum gauge factor of 465.35 at 32.5% strain, and reliable cycling stability for repeatability of stretching, bending, and twisting deformations. Mechanical tests confirmed high tensile strength (2.63 MPa) and durability under repeated deformation, outperforming polyethylene terephthalate (PET)-based counterparts. The sensor also exhibited response times in the range of ∼158–557 ms and recovery times between ∼110 ms and 697 ms, depending on the type and complexity of the human motion. As such, the sensors successfully monitored diverse human motions, subtle muscle activity, and vocal vibrations, and enabled wireless data transmission via Bluetooth, underscoring their potential for real-time health monitoring, human–machine interfaces, and Internet of Things-enabled wearable electronics.

将碳纳米管（CNTs）和碳纳米粒(C)混合网络嵌入微孔聚二甲基硅氧烷（PDMS）衬底中，制备了具有高灵敏度的柔性透明应变传感器。所得器件的透光率高于70%，雾度低于7%，确保在皮肤上不显眼地集成。碳纳米管：碳纳米管比例（0:1,1:1,2:1,3:1）的系统变化表明，2:1混合材料具有最佳性能，具有均匀分散，强界面粘附和稳健的导电途径。优化后的器件（S2-PDMS）在32.5%应变下的最大测量因子为465.35，并且在拉伸、弯曲和扭转变形的重复性方面具有可靠的循环稳定性。机械测试证实了高拉伸强度（2.63 MPa）和反复变形耐久性，优于基于聚对苯二甲酸乙二醇酯（PET）的同类材料。根据人体运动的类型和复杂程度，传感器的响应时间在~ 158-557 ms之间，恢复时间在~ 110-697 ms之间。因此，这些传感器成功地监测了各种人体运动、细微的肌肉活动和声音振动，并通过蓝牙实现了无线数据传输，突显了它们在实时健康监测、人机界面和支持物联网的可穿戴电子产品方面的潜力。

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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 : 2026-03-01 Epub 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

Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflows 通过使用分离的工作流控制和数据流，实现多角色协作和共同构建的材料设计生态系统

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2026-01-23 DOI: 10.1016/j.jmat.2026.101177

Bing He , Zhou Jiang , Kaixuan Wang , Qingbao Wang , Zhicong Lai , Yueyu Zhang , Maxim Avdeev , Siqi Shi

Data-driven approaches are attracting wide attention in the field of materials science due to their capacity to unravel complex structure-activity relationships deriving from nonlinear interplay of materials properties across multiple scales. However, unlocking their potential in materials discovery and design requires addressing two main challenges: multi-disciplinary knowledge barriers across the entire materials data lifecycle (acquisition, processing, and analysis), and the absence of an infrastructure that can accommodate the continuous proliferation of data volume, algorithms, and models. Here, we propose a multirole collaborative and co-constructive materials design ecosystem that restructures both the productive forces and the relations of production in materials design. By establishing a structured division of labor and a customized materials design infrastructure with a workflow system that decouples control and data flows, our framework reduces inter-module dependencies and enables the flexible, scalable integration of heterogeneous resources. A case study on electrochemical storage materials design demonstrates that this approach can improve streamlined collaborative efficiency by at least 50%, highlighting its potential to accelerate materials design. This work establishes a new paradigm for building intelligent materials design platforms, characterized by dynamic composability instead of static integration, thereby fostering an open and sustainable ecosystem for future materials discovery.

数据驱动的方法在材料科学领域引起了广泛的关注，因为它们能够揭示复杂的结构-活性关系，这些关系源于材料性质在多个尺度上的非线性相互作用。然而，要释放它们在材料发现和设计方面的潜力，需要解决两个主要挑战：跨越整个材料数据生命周期（获取、处理和分析）的多学科知识障碍，以及缺乏能够适应数据量、算法和模型持续增长的基础设施。在这里，我们提出了一个多角色协作和共同构建的材料设计生态系统，该生态系统重构了材料设计中的生产力和生产关系。通过建立结构化的劳动分工和定制的材料设计基础设施，以及分离控制和数据流的工作流系统，我们的框架减少了模块间的依赖，并使异构资源的灵活、可扩展集成成为可能。电化学存储材料设计的一个案例研究表明，这种方法可以将流线型协作效率提高至少50%，突出了其加速材料设计的潜力。这项工作为构建智能材料设计平台建立了一个新的范例，其特点是动态可组合性而不是静态集成，从而为未来的材料发现培育了一个开放和可持续的生态系统。

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引用次数: 0

Design rules for improving dielectric constants of hafnium-based oxides 提高铪基氧化物介电常数的设计规则

IF 9.6 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Journal of Materiomics

Pub Date : 2026-03-01 Epub Date: 2025-11-26 DOI: 10.1016/j.jmat.2025.101148

Qi-Wen He , Jia-Le Jian , Yongchang Li , Dongdong Li , Shanting Zhang , Shuai Kong , Ni Zhong , Chun-Gang Duan , Wen-Yi Tong

As promising dielectric alternatives to SiO₂, hafnium-based oxides show broad application prospects in integrated circuits, dielectric sensors, and optoelectronics. Nevertheless, stabilizing the T-phase with a high dielectric constant (high-κ) and further improving its κ value remain key challenges for practical applications. Using first-principles calculations, we reveal the dielectric enhancement mechanism in the T-phase HfO₂ by demonstrating that the high-κ primarily originates from the softening of phonon vibration frequencies, which can be effectively tuned by bond length and atomic mass. Furthermore, we find that doping atoms with lower electronegativity form stronger ionic interactions with O atoms, favoring the stabilization of the high-coordination T-phase. Based on these analyses, we propose a general design rule: doping atoms with remarkable size, heavy mass, and small electronegativity could effectively improve high-κ and stabilize the T-phase simultaneously. Guided by this rule, a more promising Ce-doping strategy in HfO₂ than Zr-doping is proposed, which is also supported by some experimental results. This work not only delves into the physical mechanism of the high-κ in hafnium-based oxides, but also provides practical methods to enhance their dielectric constants.

作为二氧化硅的极具潜力的介质替代品，铪基氧化物在集成电路、介电传感器、光电等领域具有广阔的应用前景。然而，用高介电常数（高κ）稳定t相并进一步提高其κ值仍然是实际应用的关键挑战。利用第一性原理计算，我们揭示了t相HfO2的介电增强机制，证明了高κ主要来自声子振动频率的软化，这可以通过键长和原子质量有效地调节。此外，我们发现具有较低电负性的掺杂原子与O原子形成更强的离子相互作用，有利于高配位t相的稳定。基于这些分析，我们提出了一个通用的设计规则：掺杂尺寸大、质量大、电负性小的原子可以有效地提高高κ，同时稳定t相。在此规律的指导下，提出了在HfO2中掺杂ce比掺杂zr更有前途的策略，并得到了一些实验结果的支持。这项工作不仅深入研究了高κ in铪基氧化物的物理机制，而且为提高其介电常数提供了实用的方法。

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引用次数: 0