Xin-qi Wang, Xiao Huang, Feng-wei Gao, Zhong-min Su
{"title":"Tuning radical structures and nonlinear optical properties of benzoanthanthrenyl/phenalenyl heterodimers under external electric field","authors":"Xin-qi Wang, Xiao Huang, Feng-wei Gao, Zhong-min Su","doi":"10.1007/s10853-025-11601-2","DOIUrl":"10.1007/s10853-025-11601-2","url":null,"abstract":"<div><p>The organic radical dimers with unique electronic structure and properties have vast potential applications in multifunctional materials. Herein, a novel radical heterodimer was designed by integrating the benzoanthanthrenyl radical (BR) and the phenalenyl radical (PR). We innovatively employ external electric fields (<i>F</i><sub>±z</sub>) for radical heterodimer (BR-PR) by using the density functional theory (DFT), thereby effectively regulating radical structure and electronic properties. Excitingly, the geometric structure of BR-PR undergoes significant changes under the <i>F</i><sub>±z</sub>. Furthermore, the analyses of natural population analysis (NPA) and electrostatic potential (ESP) maps reveal that the <i>F</i><sub>±z</sub> effectively modulates the interlayer charge transfer in BR-PR. Intriguingly, the critical electric field is found at the <i>F</i><sub>−z</sub> = − 20 × 10<sup>–4</sup> au, and the first hyperpolarizabilities (<i>β</i><sub>tot</sub>) depend on the critical electric field. Compared to the <i>F</i><sub>−z</sub>, the <i>F</i><sub>z</sub> induces a large <i>β</i><sub>tot</sub> value of 2.60 × 10<sup>4</sup> au (<i>F</i><sub>z</sub> = 60 × 10⁻<sup>4</sup> au). This important discovery not only opens up new ways for the application of radical heterodimer in the field of nonlinear optics, but also provides valuable insights into the molecular behavior under external electric field regulation.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><p>A novel heterodimer is designed by integrating the benzoanthanthrenyl and the phenalenyl radicals. Under the influence of the <i>F</i><sub>±z</sub>, the radical structure and second-order NLO property of heterodimer are regulated effectively.</p></div></div></figure></div><p>A novel heterodimer is designed by integrating the benzoanthanthrenyl and the phenalenyl radicals. Under the influence of the <i>F</i><sub>±z</sub>, the radical structure and second-order NLO property of heterodimer are regulated effectively.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20472 - 20481"},"PeriodicalIF":3.9,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Han Sun, Wen Zhang, Qi Li, Xincun Zhuang, Zhen Zhao
{"title":"Atomic-scale insights into dislocation-induced vibrational softening mechanisms: molecular dynamics simulations and modeling","authors":"Han Sun, Wen Zhang, Qi Li, Xincun Zhuang, Zhen Zhao","doi":"10.1007/s10853-025-11652-5","DOIUrl":"10.1007/s10853-025-11652-5","url":null,"abstract":"<div><p>Dislocation dynamics during vibration-assisted deformation is difficult to trace by traditional experimental methods. In this paper, the molecular dynamics simulations were designed to describe the transient responses of substructures during vibration-assisted tensile deformation. The propagation of vibrational energy and its effect on atomic arrangement inside models were revealed. The annihilation characteristics of dislocations to overcome short-range and long-range obstacles were distinguished. The results show that the proportion of Shockley partial dislocation transformed into stair-rod dislocation is reduced by 14% with superimposed vibration. The vibrational energy activates the atomic rotation near grain boundaries, reduces the order of atoms by 47%, and improves the coordination deformation ability of the grain boundaries. Furthermore, the influence of vibration field on the dislocation annihilation was quantified, and a vibration softening stress prediction model was established.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20439 - 20456"},"PeriodicalIF":3.9,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Study on mechanical property, formability and corrosion resistance of Al–Mn and Al–Mg photovoltaic cabinets before and after forming","authors":"Weiyi Wang, Mengxia Han, Xiangdong Wang, Guiliang Liu, Qianqian Sun, Hao Ding, Linbo Tang, Xiangfa Liu","doi":"10.1007/s10853-025-11533-x","DOIUrl":"10.1007/s10853-025-11533-x","url":null,"abstract":"<div><p>To develop large-sized cabinet aluminum alloys with lower production costs and superior formability, mechanical property as well as corrosion resistance, the representative 3104 Al–Mn and 5052 Al–Mg alloy rolling sheets along with their formed cabinets were studied to investigate the relationship between microstructure characteristics and performances. The recrystallization cube texture and fewer second phases in the 5052 alloy causes the uniform formation of dislocations, corresponding to the better formability. The ultimate tensile strength, yield strength and elongation along rolling direction reach 183.3 MPa, 87.7 MPa and 28.7%, which is mainly ascribed to the finer grain size and solution strengthening of Mg atoms. For the 5052 cabinet, the microstructure is composed of uniform deformed grains with high-density dislocations, further enhancing the hardness and strength. The better resistance to uniform and pitting corrosion without sensitivity to intergranular corrosion can also be obtained, which is attributed to the lower and more uniform local strain as well as the fewer Fe-containing second phase compared to the 3104 alloy. After rectangular drawing, the local strain increases and the finer grains with high-density dislocations can facilitate the dynamic formation and self-healing mechanisms of the oxide film so that further enhance the corrosion resistance.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20786 - 20816"},"PeriodicalIF":3.9,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10853-025-11533-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"γ-Ray irradiation synthesized PAN-g-IL membrane for high-efficiency dye/oil–water emulsion separation with superior antifouling performance","authors":"Yue Wu, Qi Yuchao, Ying Xue, Xiaonan Hao, Shulin Sun, Jingxuan Zhao","doi":"10.1007/s10853-025-11393-5","DOIUrl":"10.1007/s10853-025-11393-5","url":null,"abstract":"<div><p>The escalating industrial activities in metal processing, textile manufacturing, petroleum refining, leather production, and pulp industries have generated substantial amounts of industrial wastewater, presenting critical environmental challenges that require immediate attention. In this study, we developed a novel polyacrylonitrile grafted ionic liquid (PAN-g-IL) membrane through γ-ray irradiation-induced grafting of 1-vinyl-3-ethylimidazolium bromide onto polyacrylonitrile, followed by non-solvent induced phase separation (NIPS) membrane fabrication<sup>[1]</sup> . The developed membrane exhibited exceptional separation performance for both dye-laden and oil-contaminated wastewater systems. The PAN-g-IL membrane demonstrated a pure water flux of 358.1 L m<sup>−2</sup> h<sup>−1</sup> with remarkable rejection rates exceeding 98% for cationic dyes, and for oil–water emulsions has a very good retention performance<sup>[2]</sup> , indicating superior antifouling properties and long-term operational stability.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20367 - 20383"},"PeriodicalIF":3.9,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
San He, Shengyi Wang, Yueying Zhao, Chen Yang, Yufei Jiang, Sijie Yi
{"title":"Effect of hydrogen on the mechanical properties of amorphous polyethylene: a molecular dynamics study with microstructural analysis","authors":"San He, Shengyi Wang, Yueying Zhao, Chen Yang, Yufei Jiang, Sijie Yi","doi":"10.1007/s10853-025-11616-9","DOIUrl":"10.1007/s10853-025-11616-9","url":null,"abstract":"<div><p>With the development of hydrogen-blended natural gas pipeline transportation technology, the stability of pipeline materials in a long-term hydrogen environment has become an increasingly prominent concern. The mechanical properties of non-metallic materials in hydrogen environments have not been widely discussed, posing potential risks to the safe operation of pipelines. In this work, molecular dynamics simulations were used to investigate the variations in mechanical properties and microstructural changes of amorphous polyethylene under typical urban gas pipeline conditions (0.1–4 MPa, 100–400 K) in both pure hydrogen and hydrogen-methane environments. The influence of hydrogen on the mechanical properties showed different trends. Under the simulation conditions, the presence of hydrogen led to an approximate 10% enhancement in the yield strength of PE. Specifically, at 0.1 MPa and 100 K, the elastic modulus of polyethylene was 1.568 GPa in a pure hydrogen environment, compared with 1.495 GPa in the absence of hydrogen. Energy analysis showed that the initial potential energy of amorphous PE was only weakly affected by hydrogen under low-pressure conditions. Only slight perturbations in the microstructure were observed, and overall structural integrity was not compromised. During tensile deformation, hydrogen mainly affected the variations in bond angle energy and dihedral torsional energy. The total energy of the system was affected only to a limited extent. Microstructural analysis suggested that the mechanical properties of amorphous PE were influenced by the combined effects of temperature, pressure, and hydrogen molecule concentration, resulting in fluctuations within a certain range. A moderate amount of hydrogen was found to enhance interchain cohesion, reduce the variation rate of large cavity diameter and free volume fraction, and thereby improve the overall mechanical performance. Simulation under hydrogen-blended conditions indicated that the effect of hydrogen content on the mechanical behavior of amorphous PE was not significant and could be considered negligible.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20848 - 20865"},"PeriodicalIF":3.9,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yong’ang Wu, Zhongyong Lai, Cai Wu, Yali Hu, Daopei Zhu
{"title":"Study on sintering behavior and frost resistance of lithium slag-based foam ceramics","authors":"Yong’ang Wu, Zhongyong Lai, Cai Wu, Yali Hu, Daopei Zhu","doi":"10.1007/s10853-025-11657-0","DOIUrl":"10.1007/s10853-025-11657-0","url":null,"abstract":"<div><p>This study explores the freeze resistance of lithium slag-based foam ceramics, focusing on their potential for use in lightweight insulation wall panels. Through high-temperature foaming technology, various formulations were created and thoroughly analyzed for durability and physical properties. By designing a formulation scheme based on the SiO<sub>2</sub>–Al<sub>2</sub>O<sub>3</sub>–Na<sub>2</sub>O ternary phase diagram, it was found that increasing lithium slag content significantly promotes sintering, densification, and enhances the material’s durability. Optimal formulations were identified: The best volume density (1.5 g/cm<sup>3</sup>) was achieved with a firing temperature of 1250 °C and 35 wt% lithium slag; optimal compressive strength (22.23 MPa) was obtained at 1200 °C with 35 wt% lithium slag; and the lowest water absorption (3.75%) and highest porosity (77.12%) were found with 40 wt% lithium slag at 1250 °C. Freeze–thaw cycle tests revealed that compressive strength degradation was primarily due to ice expansion forces. Smaller pore diameters significantly enhanced freeze resistance, while higher water absorption negatively impacted it. The recommended optimal firing conditions are 1230 °C with 35 wt% lithium slag. This research provides a theoretical framework for improving the durability of foamed ceramics and demonstrates the feasibility of utilizing lithium slag as a valuable resource in construction materials.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20347 - 20366"},"PeriodicalIF":3.9,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jacivan V. Marques, João G. de Oliveira Neto, Djany S. Silva, Walajhone O. Pereira, José G. da Silva Filho, Francisco F. de Sousa, Adenilson O. dos Santos, Rossano Lang
{"title":"Kröhnkite-type Na2Mn(SO4)2(H2O)2: first-principles analysis, thermal evolution, and application prospects","authors":"Jacivan V. Marques, João G. de Oliveira Neto, Djany S. Silva, Walajhone O. Pereira, José G. da Silva Filho, Francisco F. de Sousa, Adenilson O. dos Santos, Rossano Lang","doi":"10.1007/s10853-025-11615-w","DOIUrl":"10.1007/s10853-025-11615-w","url":null,"abstract":"<div><p>This paper presents an extensive investigation into Na<sub>2</sub>Mn(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub> crystal, combining experimental techniques, first-principles calculations based on the density-functional perturbation theory (DFPT), and computational tools using CrystalExplorer software to examine structure, intermolecular interactions, thermal stability, chemical transformations/phase transitions, normal vibration modes, possible applications, among others. The double salt crystallizes in a monoclinic symmetry (<i>P</i>2<sub>1</sub>/<i>c</i>), characteristic of D-subtype kröhnkite-family salts. Ion–dipole interactions and hydrogen bonding stabilize the crystal structure and feature a void volume of ≈ 3.7%. Thermal analysis and temperature-dependent X-ray diffraction reveal that the structure remains thermally stable between 300 and ≈ 400 K, beyond which dehydration occurs. Although Na<sub>2</sub>Mn(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub> exhibits a high dehydration enthalpy (79.8 kJ/H<sub>2</sub>O mol), it shows no structural reversibility (rehydration) after 24 h under open system conditions (H<sub>2</sub>O vapor was supplied by atmospheric air), indicating limitations for thermochemical heat storage applications. At high temperatures (> 480 K), complex phase transitions give rise to predominantly anhydrous crystalline phases, including vanthoffite-type Na<sub>6</sub>Mn(SO<sub>4</sub>)<sub>4</sub> (<i>P</i>2<sub>1</sub>/<i>c</i>), Na<sub>2</sub>Mn<sub>3</sub>(SO<sub>4</sub>)<sub>4</sub> (<i>Cmc</i>2<sub>1</sub>), and Na<sub>2.74</sub>Mn<sub>1.86</sub>(SO<sub>4</sub>)<sub>3</sub> (<i>P</i>2<sub>1</sub>/<i>c</i>). Several optical phonon modes from Na<sub>2</sub>Mn(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub> were identified through FT-IR and Raman spectroscopy and accurately assigned using DFPT calculations. Optical measurements depict a wide energy gap of ≈ 5.67 eV (≈ 219 nm), demonstrating an insulating nature of the crystal. Conversely, fluorescence spectra show a dual-band emission at 567 and 617 nm, corresponding to Mn<sup>2+</sup> ions in four- and sixfold coordination, respectively. Crystal-field strength, as well as the Racah parameters B and C, were also determined via Tanabe–Sugano energy-level diagram, offering insights into the ligand-field environment of Mn<sup>2+</sup> ions in the structure. A near-ideal white light (CCT = 5230 K) is achieved by combining the emission of the crystal with a blue LED (<i>λ</i> = 406 nm), which is also used as the excitation source. While this fluorescent behavior is promising, further studies are needed to assess the internal quantum efficiency for phosphor applications. Nevertheless, the findings underscore the potential of double salt structure as a host matrix for light-emitting materials (emissive dopant incorporation), expanding the functional perspectives of kröhnkite-based compounds.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20482 - 20513"},"PeriodicalIF":3.9,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lu Chen, Jianbang Chen, Xinyue Bi, Tengfei Cao, Junqin Shi, Xiaoli Fan
{"title":"Exploring superlubricity in multi-atomic layer 2D materials: MoSi2N4/MoSi2N4 homojunction and graphene/MoSi2N4 heterojunction","authors":"Lu Chen, Jianbang Chen, Xinyue Bi, Tengfei Cao, Junqin Shi, Xiaoli Fan","doi":"10.1007/s10853-025-11665-0","DOIUrl":"10.1007/s10853-025-11665-0","url":null,"abstract":"<div><p>MoSi₂N₄, a newly synthesized two-dimensional material with seven atomic layers and no known three-dimensional parent crystal, shows excellent mechanical properties like high tensile strength, large elastic modulus, and superior thermal conductivity, making it a strong candidate for solid lubricants. Here, we systematically studied interfacial friction at MoSi₂N₄/MoSi₂N₄ homojunction and graphene/MoSi₂N₄ heterojunction via high-throughput first-principles calculations. Our findings show that the sliding potential barrier at the interface of graphene/MoSi₂N₄ heterojunction is markedly lower than that of the MoSi₂N₄/MoSi₂N₄ homojunction. The heterojunction also achieves superlubricity under normal loads from 0.8 to 4.8 nN (in 0.8 nN steps), with an ultralow friction coefficient (0.00034–0.000576) far below 0.001. Moreover, the average interfacial friction force in the MoSi₂N₄/MoSi₂N₄ homojunction decreases gradually as biaxial tensile strain rises from 0 to 8%, a phenomenon attributed to changes in the charge density difference. These findings confirm that MoSi₂N₄ is a highly promising multi-atomic layer solid lubricant with potential applications in nanoscale tribology.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20457 - 20471"},"PeriodicalIF":3.9,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synergistic liquid metal-silver architectures for strain-sensing fibers","authors":"Wei Liu, Hongyang Zhao, Sitong Hou, Guyue Liu, Yiming Xu, Jiye Wang, Qian Xu, Minxuan Kuang, Xiuqin Zhang","doi":"10.1007/s10853-025-11637-4","DOIUrl":"10.1007/s10853-025-11637-4","url":null,"abstract":"<div><p>With the rapid development of smart wearable devices, there is an increasing demand for flexible and functional materials. This study focuses on the development of flexible strain-sensing fibers using synergistic architectures of liquid metal particles (LMPs) and silver (Ag) nanosheets, aiming to advance the application of LM-based strain-sensing fibers in smart wearable textiles. Microstructural analysis revealed that the LMPs and Ag nanosheets formed interconnected building blocks. This design established a robust and continuous conductive network. The study systematically explores the effects of varying LMPs and Ag nanosheets content, as well as draft ratios, on fiber performance. The results demonstrate that the LM-Ag strain-sensing fibers (LASFs) exhibit high sensing-resolution (detecting strains as low as 0.1%), excellent response linearity over a wide strain range (up to 0.999 over a 250% strain), and high fatigue resistance (withstanding over 10000 tensile cycles). These findings highlight the potential of LASFs for practical applications in smart wearable devices, offering a promising solution for high performance strain sensing fibers.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20514 - 20528"},"PeriodicalIF":3.9,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lili Li, Ziying Xu, Yanjun Du, Liping Xiong, Zhongyi He, Diqing Wan, Yayu Dong, Shaohui Wang
{"title":"Enhanced strengthening by wrinkled graphene in copper matrix nanocomposites: a molecular dynamics study","authors":"Lili Li, Ziying Xu, Yanjun Du, Liping Xiong, Zhongyi He, Diqing Wan, Yayu Dong, Shaohui Wang","doi":"10.1007/s10853-025-11586-y","DOIUrl":"10.1007/s10853-025-11586-y","url":null,"abstract":"<div><p>Graphene-reinforced copper (G/Cu) nanocomposites have attracted extensive research interests as promising in developing high strength yet light weight composites. In such composites, however, the weak van der Waals (vdW) interaction mainly dominates interfacial interactions, which considerably hinders their mechanical performance. In this study, wrinkles are constructed on surface of graphene by shear engineering, and their strengthening effect on tensile properties of winkled graphene-reinforced polycrystalline Cu (wG/pCu) nanocomposites is examined by using molecular dynamics (MD) simulations. Extensive MD works demonstrate that wrinkles significantly improve mechanical properties of nanocomposites due to the increased surface roughness. When pre-shear strain <i>γ</i> = 0.2, Young’s modulus and strength of wG/pCu are ~ 105 and ~ 41% enhancement over those reinforced by pristine graphene. Such enhancement is also observed for high-temperature properties and defective tolerance of wG/pCu nanocomposites. With increasing grain sizes of the Cu matrix, tensile strength of wG/pCu decreases, performing an inverse Hall–Petch relationship. This work suggests material design direction—wrinkles on surface of graphene—can effectively alleviate the challenge of weak interaction between graphene and Cu and tailor high-performance G/Cu nanocomposites.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 42","pages":"20426 - 20438"},"PeriodicalIF":3.9,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145341132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}