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A physics-informed machine learning framework for unified prediction of superconducting transition temperatures 用于超导转变温度统一预测的物理信息机器学习框架
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-03 DOI: 10.1016/j.mtphys.2025.101971
Ehsan Alibagheri , Mohammad Sandoghchi , Alireza Seyfi , Mohammad Khazaei , S. Mehdi Vaez Allaei
Superconducting materials hold transformative potential for quantum technologies and energy systems. Still, their discovery is hindered by the complexity of traditional computational methods and the limited scope of existing machine learning (ML) models. We introduce a physics-informed (PI) machine learning framework that predicts critical transition temperatures (Tc) across all superconductor families, including both conventional and unconventional ones. By engineering 33 quantum-mechanically PI descriptors (e.g., CuO2 layers for cuprates, Fe_layer separation for iron-based systems, and electron concentration for conventional superconductors and …), besides the compositional descriptors, our “SuperConNet” classifier achieves near-perfect 99.94 % accuracy in categorizing superconductors and precise Tc prediction. Trained on 17,820 known superconductors, which we labeled in four classes and validated against unseen materials from the Inorganic Crystal Structure Database (ICSD), our approach outperforms BCS theory and density functional theory (DFT) in both speed and generality. Crucially, SHAP analysis reveals how descriptors isolate pairing mechanisms, while DFT cross-validation confirms physical soundness. This work spans materials chemistry with quantum physics, modifying the search for high-Tc superconductors beyond narrow material classes.
超导材料在量子技术和能源系统中具有变革潜力。然而,传统计算方法的复杂性和现有机器学习(ML)模型的有限范围阻碍了他们的发现。我们引入了一个物理信息(PI)机器学习框架,可以预测所有超导体家族的临界转变温度(Tc),包括传统和非常规超导体。通过工程33个量子力学PI描述符(例如,铜酸盐的CuO2层,铁基系统的Fe_layer分离,以及传统超导体的电子浓度等),除了成分描述符外,我们的“SuperConNet”分类器在超导体分类和精确Tc预测方面达到了近乎完美的99.94%的准确率。我们对17,820种已知超导体进行了训练,并将其标记为四类,并对无机晶体结构数据库(ICSD)中未见过的材料进行了验证,结果表明,我们的方法在速度和普遍性方面都优于BCS理论和密度泛函理论(DFT)。至关重要的是,SHAP分析揭示了描述符如何隔离配对机制,而DFT交叉验证证实了物理合理性。这项工作跨越了材料化学和量子物理学,改变了对高tc超导体的研究,超越了狭窄的材料类别。
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引用次数: 0
Recent research progress of MXene and its composites in the field of electromagnetic wave absorption MXene及其复合材料在电磁波吸收领域的研究进展
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-02 DOI: 10.1016/j.mtphys.2025.101963
Han Liu , Yuanjun Liu
Currently, to address the impacts of electromagnetic wave pollution on human health, wireless devices, precision instruments, military security, and other areas, the development of efficient, lightweight, and broadband electromagnetic wave absorption (EMA) materials has become a research hotspot in the field of materials science. MXene, as a novel two-dimensional material, demonstrates immense potential in electromagnetic wave absorption owing to its unique layered structure, abundant active functional groups, excellent electrical conductivity, and high specific surface area. This paper provides a comprehensive and systematic review of the latest research progress in MXene and its composite materials for electromagnetic wave absorption applications. Firstly, this paper provides an overview of the optimization effects of modification strategies such as porosification and interlayer spacing adjustment on the electromagnetic wave absorption performance of monolithic MXene materials. Subsequently, it focuses on elucidating the design principles and performance advantages of MXene-based binary, ternary, and quaternary or higher-order composite materials. Among them, 3D networks, hollow structures, core-shell structures, and layered heterostructures significantly enhance electromagnetic wave absorption performance by improving impedance matching, enhancing interfacial polarization, and multiple reflections. When synergized with multicomponent composites, they achieve multi-mechanism loss of electromagnetic waves through dielectric-magnetic synergy, interfacial polarization, and conductive network construction, significantly enhancing electromagnetic wave absorption intensity and bandwidth. Meanwhile, this paper also points out the challenges faced by MXene-based electromagnetic wave absorption materials, such as poor impedance matching and the difficulty in balancing multiple performance indicators within a single system. Future research should focus on quantitative analysis of loss mechanisms, regulation of heterogeneous interfaces, and development of smart responsive materials, providing references for the rational design and practical application of high-performance MXene-based electromagnetic wave absorption materials.
目前,为解决电磁波污染对人体健康、无线设备、精密仪器、军事安全等领域的影响,开发高效、轻量化、宽带的电磁波吸收(EMA)材料已成为材料科学领域的研究热点。MXene作为一种新型的二维材料,由于其独特的层状结构、丰富的活性官能团、优异的导电性和高的比表面积,在电磁波吸收方面显示出巨大的潜力。本文全面系统地综述了MXene及其复合材料在电磁波吸收方面的最新研究进展。本文首先综述了多孔化、层间间距调整等改性策略对单片MXene材料电磁波吸收性能的优化效果。随后,重点阐述了基于mxene的二元、三元、四元或高阶复合材料的设计原理和性能优势。其中,三维网状结构、空心结构、核壳结构和层状异质结构通过改善阻抗匹配、增强界面极化和多次反射等方式显著提高了电磁波吸收性能。与多组分复合材料协同时,通过介质-磁协同、界面极化和导电网络的构建,实现电磁波的多机制损耗,显著提高电磁波的吸收强度和带宽。同时,本文也指出了基于mxene的电磁波吸收材料所面临的阻抗匹配差、单一系统内多个性能指标难以平衡等挑战。未来的研究应集中在损耗机理的定量分析、异质界面的调控、智能响应材料的开发等方面,为高性能mxene电磁波吸收材料的合理设计和实际应用提供参考。
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引用次数: 0
High-temperature performance of fibrous polyimide air filters 纤维聚酰亚胺空气过滤器的高温性能
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-02 DOI: 10.1016/j.mtphys.2025.101966
Ali Jafari , Mostafa Jafari Zaveh , Mahdi Jafari Nodoushan , Farideh Golbabaei
Fibrous polyimide (PI) based air filters have emerged as leading candidates for high-performance filtration in extreme environments due to their exceptional thermal stability, mechanical robustness, and chemical resistance. Despite extensive research on fibrous filtration media and PI materials, a comprehensive synthesis of their combined potential in high-temperature air filtration has been lacking. This review bridges that gap by comprehensively analyzing fabrication strategies, including electrospinning, blow spinning, and composite engineering, and their influence on microstructure, functional properties, and filtration performance. We highlight the role of morphology control, multilayer architectures, and chemical modification (e.g., incorporation of polymers, carbon nanomaterials, metal–organic frameworks, and silicon-based additives) in enhancing efficiency, pressure drop, and multifunctionality. Special emphasis is placed on thermal resistance, with PI-based filters demonstrating decomposition temperatures typically above 500 °C and stable operation approaching 400 °C, far surpassing conventional polymers such as PAN, PVDF, and PP. The review also elucidates trade-offs between functional enhancements and thermal endurance, underscoring the importance of monomer selection, composite formulation, and structural design. By consolidating performance data and identifying key structure–property relationships, this work provides a critical foundation for developing next generation PI-based filtration systems capable of sustained operation in high temperature, chemically aggressive, and particulate-rich environments.
纤维聚酰亚胺(PI)为基础的空气过滤器已成为在极端环境中高性能过滤的主要候选者,由于其卓越的热稳定性,机械稳健性和耐化学性。尽管对纤维过滤介质和PI材料进行了广泛的研究,但尚未全面综合其在高温空气过滤中的综合潜力。本文综合分析了静电纺丝、吹塑纺丝和复合材料工程等制备策略,以及它们对复合材料的微观结构、功能性能和过滤性能的影响。我们强调了形态控制、多层结构和化学改性(例如,聚合物、碳纳米材料、金属有机框架和硅基添加剂的掺入)在提高效率、压降和多功能性方面的作用。特别强调的是耐热性,基于pi的过滤器显示分解温度通常高于500°C,稳定运行接近400°C,远远超过PAN, PVDF和PP等传统聚合物。该综述还阐明了功能增强和耐热性之间的权衡,强调了单体选择,复合材料配方和结构设计的重要性。通过整合性能数据和确定关键的结构-性能关系,这项工作为开发下一代基于pi的过滤系统提供了关键基础,该系统能够在高温、化学侵蚀和富含颗粒的环境中持续运行。
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引用次数: 0
Ultrafast optical nonlinearity in porphyrin-based covalent organic framework membrane via Cu(II)-mediated interfacial polymerization 通过Cu(II)介导界面聚合的卟啉基共价有机框架膜的超快光学非线性
IF 11.5 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-02 DOI: 10.1016/j.mtphys.2025.101967
Lu Chen, Lulu Fu, Zihao Guan, Fang Liu, Zhipeng Huang, Mark G. Humphrey, Chi Zhang
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引用次数: 0
A unified statistical perspective on bandgap engineering across the Ba(Hf1−xZrx)S3 chalcogenide perovskite system Ba(Hf 1−x Zr x) s3硫系钙钛矿带隙工程的统一统计观点
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-02 DOI: 10.1016/j.mtphys.2025.101959
Devansh Gahlawat , Jaspinder Kaur , Rikmantra Basu , Ajay Kumar Sharma , Uma Rani , Jaya Madan , Rahul Pandey
<div><div>We present an integrated quantum-to-device-to-data framework for rational bandgap engineering of compositionally graded Ba(Hf<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Zr<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>)S<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> absorbers and its impact on photovoltaic performance. Starting from a quantum-mechanical foundation (Bloch states, virtual crystal approximation, and bowing), four analytic grading laws (linear, parabolic, power-law, and logarithmic) were implemented in SCAPS-1D at 300 K and exhaustively explored via batch simulations by varying absorber thickness (0.1–1.0 <span><math><mi>μ</mi></math></span>m), left-end composition (<span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn></mrow></math></span>–1), and a profile-specific parameter (uniform <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>D</mi></mrow></msub></math></span> for linear/logarithmic; bowing factor <span><math><mi>b</mi></math></span> for parabolic; exponent <span><math><mi>m</mi></math></span> for power-law). Multi-dimensional contour maps of power conversion efficiency (<span><math><mi>η</mi></math></span>), open-circuit voltage (<span><math><msub><mrow><mi>V</mi></mrow><mrow><mi>OC</mi></mrow></msub></math></span>), short-circuit current density (<span><math><msub><mrow><mi>J</mi></mrow><mrow><mi>SC</mi></mrow></msub></math></span>), and fill factor (FF) were used to identify optimized device architectures; the best-performing designs (linear: <span><math><mrow><mi>η</mi><mo>=</mo><mn>24</mn><mo>.</mo><mn>22</mn><mtext>%</mtext></mrow></math></span>, parabolic: <span><math><mrow><mi>η</mi><mo>=</mo><mn>25</mn><mo>.</mo><mn>08</mn><mtext>%</mtext></mrow></math></span>, power-law: <span><math><mrow><mi>η</mi><mo>=</mo><mn>25</mn><mo>.</mo><mn>45</mn><mtext>%</mtext></mrow></math></span>, logarithmic: <span><math><mrow><mi>η</mi><mo>=</mo><mn>18</mn><mo>.</mo><mn>52</mn><mtext>%</mtext></mrow></math></span>) were analyzed through spatial band diagrams, <span><math><mi>J</mi></math></span>–<span><math><mi>V</mi></math></span>/EQE responses, and generation–recombination profiles. The optical and transport implications of grading were interpreted using relations such as the absorption edge <span><math><mrow><msub><mrow><mi>λ</mi></mrow><mrow><mi>c</mi></mrow></msub><mo>=</mo><mn>1239</mn><mo>.</mo><mn>8</mn><mo>/</mo><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></mrow></math></span>, penetration depth <span><math><mrow><mi>d</mi><mo>=</mo><mn>1</mn><mo>/</mo><mi>α</mi></mrow></math></span>, and the graded quasi-electric field <span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>grad</mi></mrow></msub><mo>=</mo><mo>−</mo><mfrac><mrow><mn>1</mn></mrow><mrow><mi>q</mi></mrow></mfrac><mfrac><mrow><mi>d</mi><msub><mrow><mi>E</mi></mrow><mrow><mi>c</mi></mrow></msub></mrow><mrow><mi>d</mi><mi>y</mi></mrow>
我们提出了一个集成的量子到器件到数据的框架,用于组合渐变Ba(Hf1−xZrx)S3吸收剂的合理带隙工程及其对光伏性能的影响。从量子力学基础(Bloch状态、虚拟晶体近似和弯曲)出发,在300 K下的scps - 1d中实现了四种分析分级定律(线性、抛物线、幂律和对数),并通过改变吸收体厚度(0.1-1.0 μm)、左端组成(x= 0-1)和剖面特定参数(线性/对数的均匀ND;抛物线的弯曲因子b;幂律的指数m)进行了批量模拟。利用功率转换效率(η)、开路电压(VOC)、短路电流密度(JSC)和填充因子(FF)的多维等高线图来识别优化后的器件架构;通过空间能带图、J-V /EQE响应和生成-重组曲线分析了最佳设计(线性:η=24.22%,抛物线:η=25.08%,幂律:η=25.45%,对数:η=18.52%)。利用吸收边λc=1239.8/Eg、穿透深度d=1/α、梯度准电场Egrad=−1qdEcdy等关系式解释了梯度的光学和输运意义。同时,在模拟数据集上训练机器学习回归模型(SVR, RF和集成堆栈;超参数调整,例如,SVR: C=100, λ =0.01, RBF; RF: nestimators=200),以预测η, VOC, JSC和FF,实现高保真度(R2≥0.99,低MAE/RMSE)。在SHAP可解释性中,吸收剂厚度是η和JSC的主要驱动因素,左端成分是VOC和FF的主要影响因素,曲率参数(b, m)是次要调节因素。与文献的对比分析表明,所提出的TiO2/Ba(Hf1−xZrx)S3/PTAA结构在PCE和FF中具有竞争力,同时表现出不同的光谱和电压权衡。模拟-机器学习组合流水线提供定量优化和物理可解释的设计规则,激励实验验证,稳定性测试和多目标机器学习驱动的可扩展分级吸收光伏设计。
{"title":"A unified statistical perspective on bandgap engineering across the Ba(Hf1−xZrx)S3 chalcogenide perovskite system","authors":"Devansh Gahlawat ,&nbsp;Jaspinder Kaur ,&nbsp;Rikmantra Basu ,&nbsp;Ajay Kumar Sharma ,&nbsp;Uma Rani ,&nbsp;Jaya Madan ,&nbsp;Rahul Pandey","doi":"10.1016/j.mtphys.2025.101959","DOIUrl":"10.1016/j.mtphys.2025.101959","url":null,"abstract":"&lt;div&gt;&lt;div&gt;We present an integrated quantum-to-device-to-data framework for rational bandgap engineering of compositionally graded Ba(Hf&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mi&gt;x&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;Zr&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;x&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;)S&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; absorbers and its impact on photovoltaic performance. Starting from a quantum-mechanical foundation (Bloch states, virtual crystal approximation, and bowing), four analytic grading laws (linear, parabolic, power-law, and logarithmic) were implemented in SCAPS-1D at 300 K and exhaustively explored via batch simulations by varying absorber thickness (0.1–1.0 &lt;span&gt;&lt;math&gt;&lt;mi&gt;μ&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;m), left-end composition (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;x&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;–1), and a profile-specific parameter (uniform &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;D&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; for linear/logarithmic; bowing factor &lt;span&gt;&lt;math&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt; for parabolic; exponent &lt;span&gt;&lt;math&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt; for power-law). Multi-dimensional contour maps of power conversion efficiency (&lt;span&gt;&lt;math&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;), open-circuit voltage (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;OC&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;), short-circuit current density (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;J&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;SC&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;), and fill factor (FF) were used to identify optimized device architectures; the best-performing designs (linear: &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;24&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;22&lt;/mn&gt;&lt;mtext&gt;%&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, parabolic: &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;25&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;08&lt;/mn&gt;&lt;mtext&gt;%&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, power-law: &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;25&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;45&lt;/mn&gt;&lt;mtext&gt;%&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, logarithmic: &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;18&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;52&lt;/mn&gt;&lt;mtext&gt;%&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) were analyzed through spatial band diagrams, &lt;span&gt;&lt;math&gt;&lt;mi&gt;J&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;–&lt;span&gt;&lt;math&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;/EQE responses, and generation–recombination profiles. The optical and transport implications of grading were interpreted using relations such as the absorption edge &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;λ&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;1239&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;8&lt;/mn&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, penetration depth &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and the graded quasi-electric field &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;grad&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mfrac&gt;&lt;mrow&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;q&lt;/mi&gt;&lt;/mrow&gt;&lt;/mfrac&gt;&lt;mfrac&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;mi&gt;y&lt;/mi&gt;&lt;/mrow&gt;","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"60 ","pages":"Article 101959"},"PeriodicalIF":9.7,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145657435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Manipulating defects leads to high thermoelectric performance in p-type FeVSb-based Half-Heusler materials 控制缺陷导致p型fevsb基半赫斯勒材料具有高热电性能
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-01 DOI: 10.1016/j.mtphys.2025.101957
Tiezheng Sun , Meichen Tian , Hong Chen , Donglin Yuan , Lijun Wang , Zhenyi Shao , Haorui Du , Xiaobo Lei , Muchun Guo , Qinyong Zhang
Half-Heusler (HH) compounds have attracted considerable attention for power generation applications due to their high temperature stability and excellent thermoelectric properties. Yet, intrinsic defects in HH compounds lead to the carrier concentration deviating from the optimal range and the mobility deterioration. Here, we find that Nb doping increases the formation energy of intrinsic interstitial Fe (Fei) and the solubility of Ti in the Ti doped FeVSb-based compound, thereby enhancing the hole concentration and weakening the point defect-carrier scattering. The improved carrier concentration pushes the Fermi level to a lower energy level, promoting multiband transport, thus increasing density-of-states effective mass (m∗). The reduced Fei scattering increases carrier mobility. As a result, the peak power factor increases from 13.6 μW cm−1 K−2 for FeV0.75Ti0.25Sb to 27.6 μW cm−1 K−2 for FeV0.3Nb0.45Ti0.25Sb. Moreover, due to Nb doping introducing the large mass and strain fluctuations, the lattice thermal conductivity is significantly reduced. Finally, the peak ZT of 0.93 at 973 K and the average ZTave of 0.56 within 300–973 K in the FeV0.3Nb0.45Ti0.25Sb sample are achieved. This work highlights the significant role of manipulating intrinsic defect in enhancing thermoelectric performance of HH compounds.
半赫斯勒(Half-Heusler, HH)化合物由于其高温稳定性和优异的热电性能,在发电应用中引起了广泛的关注。然而,HH化合物的固有缺陷导致载流子浓度偏离最佳范围,迁移率下降。在这里,我们发现Nb掺杂增加了Ti掺杂fevsb基化合物中固有间隙Fe (Fei)的形成能和Ti的溶解度,从而提高了空穴浓度,减弱了点缺陷载流子散射。载流子浓度的提高将费米能级推至更低的能级,促进了多带输运,从而增加了态密度有效质量(m *)。减小的费散射增加了载流子迁移率。结果表明,FeV0.75Ti0.25Sb的峰值功率因数从13.6 μW cm−1 K−2增加到27.6 μW cm−1 K−2。此外,由于Nb掺杂引入了较大的质量和应变波动,晶格导热系数显著降低。结果表明,FeV0.3Nb0.45Ti0.25Sb样品在973 K处ZT峰值为0.93,300 ~ 973 K范围内ZTave平均值为0.56。这项工作强调了操纵本征缺陷在提高HH化合物热电性能中的重要作用。
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引用次数: 0
Record-high critical current density in infiltration-processed MgB2 bulk 浸润处理MgB2块体中创纪录的高临界电流密度
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-01 DOI: 10.1016/j.mtphys.2025.101956
Jing-Han Gao , Xiaolei Wang , Chen Guo , Daxing Huang , Hao Yu , Yan Zhang , Hongwei Gu , Fazhu Ding , Zizhao Gan
The conventional Mg infiltration method is a low-cost route for high-density bulk MgB2, retaining the in-situ method's advantage of good grain connectivity while resolving the void issue. However, it suffers from the unique problem of residual Mg, preventing it from rivaling the performance of high-pressure techniques. This work clarifies the origin of residual Mg in the liquid infiltration process and demonstrates that this issue can be completely circumvented by introducing a small mechanical driving force to assist thermal diffusion. A representative sample prepared via this optimized approach (sintered at 750 °C for 1 h) exhibits a relative density of over 85 %, a superconducting transition temperature (Tc) of 38.1 K, and critical current density (Jc) values of 1.35 × 105 A/cm2 (measured at 4.2 K, 3 T) and 2.66 × 105 A/cm2 (measured at 20 K, 1 T). Notably, this approach yields MgB2 bulk with the highest Jc yet reported for any infiltration-based method—even surpassing that of most samples prepared by high-pressure (HP) or spark plasma sintering (SPS) techniques, which are typically considered more advanced. Beyond pure MgB2, SiC has been successfully introduced into MgB2 bulks via the Mg infiltration method, and the doped sample exhibits a remarkable Jc value of 2.11 A/cm2 × 104 A/cm2 at 4.2 K and 7 T. This work opens a new, simple, and effective pathway for the low-cost, scalable fabrication of high-performance pure and doped bulk MgB2.
传统的Mg渗透法是制备高密度块状MgB2的一种低成本方法,在解决孔隙问题的同时,保留了原位法颗粒连通性好的优点。然而,它受到残留镁的独特问题的困扰,使其无法与高压技术的性能相媲美。这项工作澄清了液体渗透过程中残余Mg的来源,并证明通过引入小的机械驱动力来辅助热扩散可以完全避免这一问题。通过这种优化方法制备的代表性样品(在750℃下烧结1小时)的相对密度超过85%,超导转变温度(Tc)为38.1 K,临界电流密度(Jc)值为1.35 × 105 A/cm2(在4.2 K, 3 T下测量)和2.66 × 105 A/cm2(在20 K, 1 T下测量)。值得注意的是,这种方法产生的MgB2块体具有最高的Jc,这是任何基于渗透的方法所报道的,甚至超过了高压(HP)或火花等离子烧结(SPS)技术制备的大多数样品,这些技术通常被认为是更先进的。除纯MgB2外,SiC已通过Mg浸润法成功引入到MgB2块体中,在4.2 K和7 t下,掺杂样品的Jc值为2.11 a /cm2 × 104 a /cm2,这一工作为低成本、可扩展地制备高性能纯和掺杂MgB2块体开辟了一条新的、简单有效的途径。
{"title":"Record-high critical current density in infiltration-processed MgB2 bulk","authors":"Jing-Han Gao ,&nbsp;Xiaolei Wang ,&nbsp;Chen Guo ,&nbsp;Daxing Huang ,&nbsp;Hao Yu ,&nbsp;Yan Zhang ,&nbsp;Hongwei Gu ,&nbsp;Fazhu Ding ,&nbsp;Zizhao Gan","doi":"10.1016/j.mtphys.2025.101956","DOIUrl":"10.1016/j.mtphys.2025.101956","url":null,"abstract":"<div><div>The conventional Mg infiltration method is a low-cost route for high-density bulk MgB<sub>2</sub>, retaining the in-situ method's advantage of good grain connectivity while resolving the void issue. However, it suffers from the unique problem of residual Mg, preventing it from rivaling the performance of high-pressure techniques. This work clarifies the origin of residual Mg in the liquid infiltration process and demonstrates that this issue can be completely circumvented by introducing a small mechanical driving force to assist thermal diffusion. A representative sample prepared via this optimized approach (sintered at 750 °C for 1 h) exhibits a relative density of over 85 %, a superconducting transition temperature (<em>T</em><sub>c</sub>) of 38.1 K, and critical current density (<em>J</em><sub>c</sub>) values of 1.35 × 10<sup>5</sup> A/cm<sup>2</sup> (measured at 4.2 K, 3 T) and 2.66 × 10<sup>5</sup> A/cm<sup>2</sup> (measured at 20 K, 1 T). Notably, this approach yields MgB<sub>2</sub> bulk with the highest <em>J</em><sub>c</sub> yet reported for any infiltration-based method—even surpassing that of most samples prepared by high-pressure (HP) or spark plasma sintering (SPS) techniques, which are typically considered more advanced. Beyond pure MgB<sub>2</sub>, SiC has been successfully introduced into MgB<sub>2</sub> bulks via the Mg infiltration method, and the doped sample exhibits a remarkable <em>J</em><sub>c</sub> value of 2.11 A/cm<sup>2</sup> × 10<sup>4</sup> A/cm<sup>2</sup> at 4.2 K and 7 T. This work opens a new, simple, and effective pathway for the low-cost, scalable fabrication of high-performance pure and doped bulk MgB<sub>2</sub>.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"59 ","pages":"Article 101956"},"PeriodicalIF":9.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145594125","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Remote spatiotemporal control of local states in thermal lattice 热晶格中局部态的远程时空控制
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-01 DOI: 10.1016/j.mtphys.2025.101954
Quan Liu , Zhaochen Wang , Sun-Kyung Kim , Xiaobing Luo , Philippe Ben-Abdallah , Wonjoon Choi , Run Hu
The ability to actively control local states in thermal lattice provides critical insights into nonequilibrium thermodynamics and enables novel approaches to energy management across nano to macroscopic scales. The process of thermalization in thermal lattice is a kind of neighboring interactions due to the media- and path-dependent characteristic of Fourier's diffusion, rendering the significant challenge for remote control of local thermal state. Here we construct the time-independent Hamiltonian of a thermal lattice system with consideration of conduction and convection simultaneously and derive the optimal external command for active control of local thermal states. We implement three thermal targeting control—insulation, synchronization, and fluctuation—by modulating power inputs and precisely monitoring temperature evolution to demonstrate the validity and powerfulness of remote spatiotemporal control of local thermal states. Our work paves the way for remote spatiotemporal control of thermal states and provides efficient alternatives for advanced active thermal management in complex architectures.
主动控制热晶格中的局部状态的能力为非平衡热力学提供了关键的见解,并为纳米到宏观尺度的能量管理提供了新的方法。由于傅里叶扩散的介质依赖和路径依赖特性,热晶格中的热化过程是一种相邻相互作用,这给局部热态的远程控制带来了重大挑战。本文构造了同时考虑传导和对流的热晶格系统的时无关哈密顿量,并导出了局部热态主动控制的最优外部指令。我们通过调制功率输入和精确监测温度演变,实现了三种热目标控制——绝缘、同步和波动,以证明局部热状态远程时空控制的有效性和强大性。我们的工作为热状态的远程时空控制铺平了道路,并为复杂建筑中的先进主动热管理提供了有效的替代方案。
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引用次数: 0
Corrigendum to ‘Boosted energy harvesting performance of magneto-mechano-electric generator via photon flash annealing for self-powered IoT sensors’ [Mater. Today Phys., 55 (2025), 101758] 应改正的错误,
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-01 DOI: 10.1016/j.mtphys.2025.101765
Hyunseok Song, Srinivas Pattipaka, Yun Sik Hwang, Mahesh Peddigari, Yuho Min, Kyeongwoon Chung, Jung Hwan Park, Chang Kyu Jeong, Han Eol Lee, Jongmoon Jang, Kwi-Il Park, Sung-Dae Kim, Jaewon Jeong, Woon-Ha Yoon, Jungho Ryu, Geon-Tae Hwang
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引用次数: 0
Cryogenic electronics for high performance computing applications: A comprehensive review 高性能计算应用的低温电子学:综合综述
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-01 DOI: 10.1016/j.mtphys.2025.101960
Faisal Bashir , Haider Abbas , Arshid Nisar , Usman Isyaku Bature , Ali Alzahrani , Furqan Zahoor
Future big-data processing with excellent energy efficiency is made possible by universal cryogenic computing, which includes von Neumann, neuromorphic, and quantum computing architectures. The post-Moore era of integrated circuits presents a number of obstacles to enhance the computing performance, making it challenging to satisfy the constantly rising demands of computing. The computing systems based on Cryogenic complementary metal oxide semiconductor (CMOS) have been considered among the most feasible methods for overcoming the performance bottlenecks. Device leakage and wire resistance can be greatly decreased by cooling the circuitry to cryogenic temperatures, which would further enhance performance and energy efficiency. In this work, we conduct a comprehensive review of the Cryogenic CMOS based computing systems for future scaled quantum computing applications. The details of Cryogenic CMOS transistors, Cryogenic processor architecture and Cryogenic CMOS modeling are presented in this review. Also, discussion on the development of cryogenic memory technologies is presented with focus on cryogenic non-superconducting memories (including those based on charge and resistance). Finally, the challenges and opportunities in the further development and deployment of Cryogenic systems are discussed.
未来具有卓越能源效率的大数据处理是通过通用低温计算实现的,其中包括冯·诺伊曼、神经形态和量子计算架构。后摩尔时代的集成电路在提高计算性能方面存在许多障碍,使其难以满足不断增长的计算需求。基于低温互补金属氧化物半导体(CMOS)的计算系统被认为是克服性能瓶颈的最可行的方法之一。通过将电路冷却到低温,可以大大减少器件泄漏和导线电阻,这将进一步提高性能和能源效率。在这项工作中,我们对未来规模量子计算应用的基于低温CMOS的计算系统进行了全面的回顾。本文介绍了低温CMOS晶体管、低温处理器结构和低温CMOS建模的细节。对低温存储技术的发展进行了讨论,重点讨论了低温非超导存储技术(包括基于电荷和电阻的低温存储技术)。最后,讨论了低温系统进一步发展和部署所面临的挑战和机遇。
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引用次数: 0
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