Science China Materials最新文献

{"title":"Recent achievements on the modification of microenvironment for fuel cell catalysis","authors":"Shuqi Yu \u0000 (,&nbsp;),&nbsp;Yao Wang \u0000 (,&nbsp;),&nbsp;Zidong Wei \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3541-8","DOIUrl":"10.1007/s40843-025-3541-8","url":null,"abstract":"<div><p>Hydrogen fuel cells with high energy conversion efficiency and zero carbon emissions play a critical role in addressing energy crises and environmental pollution, when the hydrogen is derived from renewable energy-powered water electrolysis. The core of the reaction lies in the catalytic reaction interface. At this interface, the complex interactions among catalysts, aqueous environments, ion species, and ionomers directly determine the efficiency of the catalytic reaction. This review systematically summarized four key interfacial influencing factors, including adsorption behavior of catalysts, interfacial water dynamics, ion modification, and ionomer-electrode interactions. It provided an in-depth summary of key regulation strategies such as catalyst engineering, interfacial water structure optimization, ionic group functionalization, and interface reinforcement. Furthermore, future development directions are proposed, focusing on <i>in-situ</i> characterization, multiphase interface engineering, durability enhancement of non-precious metal catalysts, and machine learning-driven multiscale modeling, aiming to establish fuel cells as a cornerstone of sustainable energy systems.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 9","pages":"3060 - 3074"},"PeriodicalIF":7.4,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924436","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}

{"title":"Blended phase separation strategy for seamless integration of ultrathin crystalline channels and charge trapping layers toward multimode neuromorphic optoelectronics","authors":"Xianshuo Wu \u0000 (,&nbsp;),&nbsp;Yiwen Ren \u0000 (,&nbsp;),&nbsp;Yihan Zhang \u0000 (,&nbsp;),&nbsp;Lingjie Sun \u0000 (,&nbsp;),&nbsp;Zhaofeng Wang \u0000 (,&nbsp;),&nbsp;Suhao Hu \u0000 (,&nbsp;),&nbsp;Yidi Xie \u0000 (,&nbsp;),&nbsp;Yuhan Du \u0000 (,&nbsp;),&nbsp;Rongjin Li \u0000 (,&nbsp;),&nbsp;Xiaotao Zhang \u0000 (,&nbsp;),&nbsp;Fangxu Yang \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3593-5","DOIUrl":"10.1007/s40843-025-3593-5","url":null,"abstract":"<div><p>Organic ultrathin crystals, comprising monolayers or a few molecular layers, exhibit outstanding optoelectronic properties and have shown great promise for constructing advanced functional neuromorphic devices. However, scalable growth of high-quality organic ultrathin crystals and their seamless concurrent integration with charge trapping layers for multi-mode neuromorphic devices, that required in future high-density neuromorphic integration, remain challenging. Here, we present a scalable one-step fabrication strategy based on solution shearing, where spontaneous vertical phase separation of a small-molecule/polymer (Ph-BTBT-10/PS) blend enables the simultaneous formation of high-quality ultrathin Ph-BTBT-10 crystals and an electret PS charge-trapping layer. The PS electret layer serves a dual function: it facilitates the formation of ultrathin, highly ordered Ph-BTBT-10 crystals; meanwhile, its gate-tunable electron-trapping capability enables dynamic switching between photo-switching and photo-synaptic modes within a single device. As a photodetector, the device exhibits exceptional performance, including a responsivity of 4.7 × 10⁴ A/W, specific detectivity of 2.2 × 10¹⁷ Jones, and photosensitivity of 1.5 × 10⁸. Under negative gate bias, light-triggered switching behavior enables logic gate demonstration, while under positive gate modulation, photonic synaptic behavior successfully emulates key biological functions, including excitatory postsynaptic current (EPSC), paired-pulse facilitation (PPF), short-term plasticity (STP) to long-term plasticity (LTP) transition, dynamic learning-forgetting processes, and image processing. Moreover, the system exhibits excellent compatibility with low-voltage flexible substrates and further demonstrates its application in low-consumption flexible neuromorphic devices. This work provides a scalable route toward high-performance, multifunctional neuromorphic optoelectronics based on organic ultrathin crystals, and advances the integration of flexible electronics and brain-inspired computing.\u0000</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 9","pages":"3219 - 3228"},"PeriodicalIF":7.4,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924427","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}

{"title":"Trace-level oxygen doping in organic semiconductors: mechanistic insights and precise modulations","authors":"Feiling Yang \u0000 (,&nbsp;),&nbsp;Zhongwu Wang \u0000 (,&nbsp;),&nbsp;Xiaosong Chen \u0000 (,&nbsp;),&nbsp;Guanjie Wang \u0000 (,&nbsp;),&nbsp;Sooncheol Kwon,&nbsp;Yinan Huang \u0000 (,&nbsp;),&nbsp;Liqiang Li \u0000 (,&nbsp;),&nbsp;Wenping Hu \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3530-3","DOIUrl":"10.1007/s40843-025-3530-3","url":null,"abstract":"<p>有机半导体是一类新型半导体材料, 在可穿戴电子、柔性显示、生物传感等领域具有广阔的应用前景. 有机半导体的聚集态结构由弱范德华力支配, 其性能极易受到外源杂质等非本征因素的影响. 近年来, 有机半导体中杂质来源及其影响机制的研究取得了显著进展. 氧是有机半导体中最常见的外来杂质, 长期被视为电荷陷阱, 导致迁移率下降并影响器件稳定性. 最近的研究报道了氧掺杂在痕量水平上产生截然相反的作用, 即痕量氧掺杂能够显著提高有机电子器件的性能和稳定性. 在未来, 深入理解痕量氧与有机分子体系相互作用机制并发展分子水平的氧掺杂调控策略将为有机固体电荷输运研究提供新见解和强有力的应用技术. 本文阐明了有机半导体中痕量氧掺杂现象的基本原理, 并探讨了最先进的氧掺杂调控技术及其对器件性能和稳定性的影响. 最后, 提出了氧元素掺杂工程的发展框架, 同时概述了其在新兴材料与器件领域中应用的新挑战.</p>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 9","pages":"3188 - 3193"},"PeriodicalIF":7.4,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924443","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}

{"title":"Preparation and mechanical properties of carbon fiber reinforced Mg-4Y-2Nd-1Gd-0.5Zr composite with in-situ formed triple-layer interface","authors":"Bo Liu \u0000 (,&nbsp;),&nbsp;Jianbo Li \u0000 (,&nbsp;),&nbsp;Zhouhang Feng \u0000 (,&nbsp;),&nbsp;Daiyi Deng \u0000 (,&nbsp;),&nbsp;Yitao Wang \u0000 (,&nbsp;),&nbsp;Haiqing Wang \u0000 (,&nbsp;),&nbsp;Yuefeng Zhang \u0000 (,&nbsp;),&nbsp;Dong Huang \u0000 (,&nbsp;),&nbsp;Xianhua Chen \u0000 (,&nbsp;),&nbsp;Fusheng Pan \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3467-2","DOIUrl":"10.1007/s40843-025-3467-2","url":null,"abstract":"<div><p>Carbon fiber reinforced magnesium matrix composite (CFRMMC) was fabricated using two-dimensional orthogonal laminated (TOL) carbon fiber and Mg-4Y-2Nd-1Gd-0.5Zr (WE43) alloy. Microstructural characterization revealed an <i>in-situ</i> formed triple-layer interface because of the addition of Zr and rare earth (RE) elements. This interfacial structure apparently enhanced the bond between carbon fiber and matrix, and facilitated effective stress relaxation and stress transfer under external loading. To benefit from this optimized interface, the fabricated composite exhibited exceptional mechanical properties combined with high modulus and thermal conductivity, achieving an ultimate tensile strength (UTS) of 640.9±7.0 MPa, elastic modulus (E-mod) of 338.1±1.9 GPa, and thermal conductivity coefficient of 376.156 W m⁻¹ K⁻¹. Furthermore, a modified rule of mixtures for the TOL-CFRMMCs was developed by incorporating the effects of thermal mismatch and interfacial layers, reducing the theoretical prediction error of UTS from 165.1% to within 0.58%, which further demonstrated the effectiveness of the synergistic effect between Zr and RE elements at the theoretical calculation level.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 10","pages":"3745 - 3756"},"PeriodicalIF":7.4,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924435","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}

{"title":"The overlooked key factors for accurate determination of polymer triboelectric series","authors":"Hongyu Meng, Yansong Gai, Yuan Bai, Qiao Yu, Zhuo Liu, Zhou Li","doi":"10.1007/s40843-025-3486-5","DOIUrl":"https://doi.org/10.1007/s40843-025-3486-5","url":null,"abstract":"<p>研究和比较高分子的摩擦起电性能, 并建立准确的高分子摩擦 电序, 不仅有助于研究人员深入认识其摩擦起电的潜在机理, 而且对于 通过合理选择或设计摩擦电高分子来更加可控调节摩擦起电效应具有 重要意义. 建立准确的摩擦电序的必要条件是高分子理化性能的准确 性和一致性, 而这在很多相关研究中被忽视, 导致报道的摩擦电序的准 确性有待进一步探讨. 本论文对摩擦电序测试中所研究的摩擦电高分 子材料, 尤其可降解高分子材料的理化性能一致性对摩擦电序准确性 的影响进行了探讨, 包括材料纯度、表面粗糙度、质量(或厚度)的一 致性等. 本论文有望对从事高分子摩擦电研究及相关应用方面的研究 人员提供有益参考.\u0000</p>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"22 1","pages":""},"PeriodicalIF":8.1,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924438","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}

{"title":"Rational engineering of ionic liquid electrolyte: a revolutionary paradigm shift toward advanced lithium batteries","authors":"Fei Lin, Cong Wang, Wenhong Zou, Zejia Ren, Kecheng Gu, Tengyang Gao, Yuxin Tang, Yanyan Zhang","doi":"10.1007/s40843-025-3449-5","DOIUrl":"https://doi.org/10.1007/s40843-025-3449-5","url":null,"abstract":"<p>The increasing demand for high-performance lithium-ion batteries (LIBs) in portable electronics and electric vehicles has driven extensive research into advanced electrolytes. Ionic liquids (ILs) and their derived electrolytes, including poly(ionic liquids), ionogels, and IL-functionalized systems, provide significant potential for enhancing the safety and electrochemical performance of LIBs due to their unique properties, such as non-volatility, wide electrochemical windows, and excellent thermal stability. These properties enable safer, high-energy, and long-lasting batteries. In order to benchmark the important development of the new concepts and technologies emerging in IL-based electrolytes, this review conducts a thorough analysis of the physicochemical properties of ILs and their versatile applications in electrolytes, particularly emphasizing their adaptability to fulfill the specific needs of different battery systems. In liquid electrolyte systems, ILs can function as solvents, interfacial modifiers, and critical components for constructing artificial solid electrolyte interphase (SEI). In (quasi-)solid-state electrolyte systems, ILs can be polymerized to form poly(ionic liquid)s or integrated with organic, inorganic, or composite materials to develop IL-based electrolytes, demonstrating multifunctional electrochemical performance. Finally, the review critically examines the challenges and opportunities in this field, offering insightful perspectives for future advancements.\u0000</p>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"1 1","pages":""},"PeriodicalIF":8.1,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924444","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}

{"title":"Molecularly engineered lipid droplet-targeted NIR-II type I AIE photosensitizers trigger ferroptosis and apoptosis for cancer therapy","authors":"Lijin Yang \u0000 (,&nbsp;),&nbsp;Jiabao Zhuang \u0000 (,&nbsp;),&nbsp;Jiawen Chen \u0000 (,&nbsp;),&nbsp;Xinrong Wu \u0000 (,&nbsp;),&nbsp;Nan Li \u0000 (,&nbsp;),&nbsp;Na Zhao \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3483-5","DOIUrl":"10.1007/s40843-025-3483-5","url":null,"abstract":"<div><p>Despite advancements in lipid droplet (LD)-targeted photosensitizers (PSs), critical challenges persist in achieving deep-tissue penetration, overcoming tumor hypoxic resistance, and coordinating multimodal cell death pathways. To address these limitations, a molecular engineering strategy was introduced to construct a series of aggregation-induced emission (AIE) PSs (MOITP, MOITM, and MOITT), which exhibited near-infrared (NIR) emission. The strong electron-withdrawing capability of the acceptor moiety in MOITT resulted in a bathochromic shift in absorption (606 nm) and NIR-II emission (1080 nm). Under 808 nm laser irradiation, MOITT exhibited the strongest type I reactive oxygen species generation and the highest photothermal conversion efficiency (<i>η</i> = 44%). Notably, MOITT nanoparticles (NPs) showed efficient cellular internalization and selective accumulation in LDs. Upon laser irradiation, phototherapy mediated by MOITT NPs initiated lipid peroxidation, triggering ferroptosis while synergistically inducing apoptosis. <i>In vivo</i> studies demonstrated that MOITT NPs enabled high-resolution NIR-II fluorescence imaging of blood vessels and effective imaging-guided phototherapy to eradicate tumors. This work establishes a novel paradigm for spatiotemporal control of cancer therapy through organelle-specific multimodal cell death integration.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 10","pages":"3808 - 3818"},"PeriodicalIF":7.4,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924450","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}

{"title":"Superlattice ordering Pt2CoNi intermetallic nanocatalysts with surface microstrain for efficient hydrogen electrocatalysis","authors":"Tao Zhang \u0000 (,&nbsp;),&nbsp;Xin Wang \u0000 (,&nbsp;),&nbsp;Wanqing Song \u0000 (,&nbsp;),&nbsp;Jiahui Feng \u0000 (,&nbsp;),&nbsp;Xinyi Yang \u0000 (,&nbsp;),&nbsp;Haozhi Wang \u0000 (,&nbsp;),&nbsp;Jia Ding \u0000 (,&nbsp;),&nbsp;Wenbin Hu \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3525-6","DOIUrl":"10.1007/s40843-025-3525-6","url":null,"abstract":"<div><p>Alloying Pt with non-noble metals is effective for optimizing the activity of Pt-based electrocatalysts. However, the development of high-activity and stable hydrogen electrocatalysts remains challenging owing to the random elemental distribution and weak interatomic bonding in alloys. Herein, we reported a Pt₂CoNi intermetallic nanocatalyst rich in surface microstrain for high-performance hydrogen electrocatalysis. The superlattice ordering crystalline structure ensures the specific positions of atoms in this nanocatalyst, resulting in the alternating arrangement of Pt and Co/Ni atoms. In one nanoparticle, multiple Pt₂CoNi grains are arranged along different grain orientations, which generates abundant surface microstrain due to the discrepancy of intermetallic lattice parameters. The unique crystal structure effectively modulates the electron distribution of Pt₂CoNi intermetallic nanocatalyst. The active sites of this nanocatalyst exhibit downshifted d-band centers, leading to accelerated hydrogen adsorption/desorption behavior. Resultantly, the Pt₂CoNi intermetallic nanocatalyst demonstrates impressive bifunctional hydrogen electrocatalytic capabilities for hydrogen evolution reaction (mass activity of 1.02 A/mg_Pt and <i>η</i>₁₀ variation of 3.7 mV after 10,000 cycles) and hydrogen oxidation reaction (kinetic mass activity of 4.08 A/mg_Pt and 97.3% activity retention after 12 h operating at 0.1 V vs. RHE). This work provides a promising route for the development of efficient nanocatalysts with ingenious crystal structures.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 9","pages":"3304 - 3312"},"PeriodicalIF":7.4,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924429","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}

{"title":"High work function silver nanowire electrodes via ligand exchange reaction for stretchable organic thin-film transistors","authors":"Yuqi Guo \u0000 (,&nbsp;),&nbsp;Bin Zhao \u0000 (,&nbsp;),&nbsp;Weijia Dong \u0000 (,&nbsp;),&nbsp;Chenhui Xu \u0000 (,&nbsp;),&nbsp;Ruoqi Gao \u0000 (,&nbsp;),&nbsp;Yang Han \u0000 (,&nbsp;),&nbsp;Yunfeng Deng \u0000 (,&nbsp;),&nbsp;Yanhou Geng \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3448-1","DOIUrl":"10.1007/s40843-025-3448-1","url":null,"abstract":"<div><p>Silver nanowires (AgNWs), as promising conductor materials, have found their application in various stretchable electronics. However, the mismatch between the work function of AgNWs electrodes and energy level of semiconductors limits the obtaining of high-performance devices, especially in stretchable p-type organic thin film transistors (OTFTs) where the resulting severe injection barrier significantly lowers the overall performance of the devices. In this study, we prepared stretchable AgNWs electrodes with high work function that closely matched the highest occupied molecular orbital (HOMO) of the p-type polymer semiconductor poly(indacenodithiophene-<i>co</i>-benzothiadiazole) (IDT-BT) via a ligand exchange reaction with fluorinated molecules and post-treatment-free fabrication. In comparison to the commercial polyvinylpyrrolidone (PVP) stabilized AgNWs, electrodes based on ligand-exchanged AgNWs exhibited higher work function over 5 eV, closer to the HOMO of IDT-BT. As a result, IDT-BT-based p-type OTFTs fabricated using ligand-exchanged AgNWs electrodes achieved a reduced threshold voltage and improved carrier transport property, with a hole mobility of 0.4 cm² V⁻¹ s⁻¹. Moreover, the ligand exchange on the surface of AgNWs caused no deterioration of the deformability of the resulting devices, largely retaining the original mobility after being stretched by 30% strain. These results demonstrate the effectiveness of the work function tuning via the ligand-exchange strategy in the processing of AgNWs electrodes for enhancing the performance of stretchable electronics.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 9","pages":"3194 - 3202"},"PeriodicalIF":7.4,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924430","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}

{"title":"Atomic-scale insights into the strengthening effect of Cu segregation on Al Σ9 (221)[(1bar{1}0)] grain boundary","authors":"Jianteng Wang \u0000 (,&nbsp;),&nbsp;Xinru Wang \u0000 (,&nbsp;),&nbsp;Xudong Rong \u0000 (,&nbsp;),&nbsp;Enzuo Liu \u0000 (,&nbsp;),&nbsp;Chunsheng Shi \u0000 (,&nbsp;),&nbsp;Dongdong Zhao \u0000 (,&nbsp;),&nbsp;Chunnian He \u0000 (,&nbsp;),&nbsp;Naiqin Zhao \u0000 (,&nbsp;)","doi":"10.1007/s40843-025-3561-3","DOIUrl":"10.1007/s40843-025-3561-3","url":null,"abstract":"<div><p>Nanoscale segregation of alien solute atoms at the grain boundary (GB) can enhance the stability and mechanical properties of the GB. Systematic molecular dynamic simulations were conducted to clarify the strengthening effect of Cu segregation on Al Σ9 (221)[<span>(1bar{1}0)</span>] GB. The as-predicted negative segregation energy suggests the strong inclination of Cu segregation at Al GBs. Such segregation is expected to improve GB stability and strength. Detailed structural analysis during the uniaxial tensile test indicates that Cu segregation can reduce the free volume of GB atoms and restrict GB atomic displacement, thereby retarding dislocation nucleation and increasing the tensile strength of the GB. The suppressed atomic migrations by Cu doping also give rise to the exceptional stability of E structures at GB, which can retain their kite shape against structural transition during straining. With Cu segregation, the pattern of dislocation nucleation from GB was shifted from “shuffling-assisted regime” to the “collective-migration regime”, wherein the latter necessitates higher critical stress. Further, Cu-doping was also shown to elevate the GB shear strength via blocking the shear-coupled GB migration when subjected to shear deformation. The enhanced GB resistance against shear straining is attributed to the stabilized E structures with Cu segregation featuring reduced atomic free volume. This study provides atomic-scale insights into the stabilizing and strengthening effect of Cu segregation on Al GBs.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":773,"journal":{"name":"Science China Materials","volume":"68 9","pages":"3344 - 3358"},"PeriodicalIF":7.4,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144924439","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}