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How can cellulosic fibers enhance adhesion in engineered wood? 纤维素纤维如何增强人造木材的附着力?
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-06 DOI: 10.1016/j.mser.2024.100852
Anass Ait Benhamou , Abdelghani Boussetta , Mohamed Hamid Salim , Mehdi Mennani , Meriem Kasbaji , Zineb Kassab , Véronic Landry , Blaise Leopold Tardy , Antonio Pizzi , Mounir El Achaby , Amine Moubarik

Cellulosic fibers have garnered significant attention in both academic research and industry due to their appealing physicochemical properties, distinctive structural qualities, and wide-ranging applications. In the realm of wood adhesives, the utilization of cellulose has witnessed a substantial surge in the last decade. Cellulose is employed either as reinforcement in the manufacturing of various wood adhesives or as a binder for wood bonding, offering a sustainable and eco-friendly alternative to traditional adhesives. This surge in the utilization of cellulose-based wood adhesives has led to remarkable improvements in both mechanical and physical properties, contributing to enhanced wood composite materials. This review aims to provide insight into recent developments in the rapidly expanding field of cellulose-based wood adhesives, encompassing fundamental research to practical applications. The initial section offers an updated depiction of cellulose, encompassing its chemical structure, characteristics, classification, and chemical modifications, highlighting its versatility and suitability in adhesion science. The paper culminates with a comprehensive overview of its benchmarking, addressing economic and environmental aspects, and outlining prospects and future directions for sustainable wood adhesive technology. In summary, cellulose derivatives have become pivotal in enhancing wood adhesive properties while aligning with sustainability goals, making this review a valuable resource to navigate the evolving landscape of cellulose-based wood adhesives.

纤维素纤维因其诱人的物理化学特性、独特的结构品质和广泛的应用,在学术研究和工业领域都受到了极大的关注。在木材粘合剂领域,纤维素的使用在过去十年中出现了大幅增长。纤维素既可用作制造各种木材粘合剂的增强剂,也可用作木材粘合的粘合剂,为传统粘合剂提供了一种可持续的环保型替代品。纤维素基木材粘合剂的使用量激增,使其在机械和物理性能方面都有了显著改善,有助于提高木质复合材料的性能。本综述旨在深入探讨快速发展的纤维素基木材粘合剂领域的最新进展,包括基础研究和实际应用。文章的第一部分对纤维素进行了最新描述,包括其化学结构、特性、分类和化学改性,突出了其在粘合科学中的多功能性和适用性。论文最后全面概述了纤维素的基准、经济和环境方面的问题,并概述了可持续木材粘合剂技术的前景和未来发展方向。总之,纤维素衍生物在提高木材粘合剂性能的同时又符合可持续发展的目标,这使得本综述成为了解纤维素基木材粘合剂不断发展的宝贵资源。
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引用次数: 0
Dimensional upgrading of 0D silica nanospheres to 3D networking toward robust aerogels for fire resistance and low-carbon applications 从 0D 纳米二氧化硅球到 3D 网络的尺寸升级,实现用于耐火和低碳应用的坚固气凝胶
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-05 DOI: 10.1016/j.mser.2024.100842
Peiying Hu , Xueyan Hu , Ling Liu , Mengmeng Li , Zhiyang Zhao , Peigen Zhang , Jin Wang , ZhengMing Sun

Over 40 % of global energy consumption is attributed to thermal regulation in buildings, highlighting the imperative for low-carbon structures. Aerogel insulation materials with low thermal conductivity show promise for energy-saving buildings. However, their widespread adoption is hindered by inadequate mechanical robustness, stability, and fire resistance. Herein, inspired by plant root-soil structures, mechanically robust Poly-p-phenylene benzoxazole (PBO) nanofiber-reinforced silica aerogels (BNFSi) are designed and synthesized via a dimension-upgrading strategy. The optimized BNFSi are characterized by Compressive strength (3.2 MPa). Additionally, the aerogel demonstrates several outstanding properties, such as low thermal conductivity (27.3 mW m−1 K−1), superior flame retardancy, high mass retention rate (79.7 %), high reflectivity in the visible to near-infrared spectrum (∼ 92 %), and inherent super-hydrophobic surface with a 150.3° water contact angle, indicating self-cleaning potential. The biomimetic-designed structure resolved the inherent brittleness of the silica network while inducing fire-resistant and ideal insulating performance, thus offering a promising avenue for advancing energy-conserving buildings, aligning with the objectives of next-generation eco-conscious construction.

全球超过 40% 的能源消耗归因于建筑物的热调节,这凸显了低碳建筑的必要性。具有低导热性的气凝胶隔热材料为节能建筑带来了希望。然而,其机械坚固性、稳定性和耐火性不足阻碍了其广泛应用。本文受植物根-土壤结构的启发,通过尺寸提升策略设计并合成了机械坚固的聚亚苯基苯并恶唑(PBO)纳米纤维增强二氧化硅气凝胶(BNFSi)。优化后的 BNFSi 具有抗压强度(3.2 兆帕)。此外,气凝胶还表现出多种优异性能,如低导热系数(27.3 mW m-1 K-1)、优异的阻燃性、高保质率(79.7%)、可见光至近红外光谱的高反射率(∼ 92%),以及固有的超疏水表面(水接触角为 150.3°),这表明气凝胶具有自清洁潜力。仿生设计的结构解决了二氧化硅网络固有的脆性问题,同时具有防火和理想的隔热性能,从而为推进节能建筑提供了一条大有可为的途径,符合下一代生态意识建筑的目标。
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引用次数: 0
Materials and design strategies for the electrochemical detection of antineoplastic drugs: Progress and perspectives 抗肿瘤药物电化学检测的材料和设计策略:进展与展望
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-02 DOI: 10.1016/j.mser.2024.100840
K Theyagarajan , Vadakke Purakkal Sruthi , Jitendra Satija , Sellappan Senthilkumar , Young-Joon Kim

Due to the high prevalence of cancer in modern societies, it is crucial to monitor and scrutinize chemotherapeutic medications closely and precisely. Administering antineoplastic drugs to suppress the growth or destroy cancer cells is one of the most effective treatments, which is widely practiced at present. These anticancer drugs are designed to target cancer cells, whereas in a few cases, they could also become toxic to non-cancerous cells, posing risks not only to patients but also to healthcare workers and the soil and aquatic environments. Therefore, the concentrations of these drugs need to be quantified precisely at their nano/picomolar levels to attain better efficacy of the intended treatment, safeguard the patients from adverse effects, and protect the environment. Among various methodologies, electrochemical techniques are highly appreciated owing to their high sensitivity and selectivity, low cost, ease of operation, rapid response, low sample requirement, and ease of miniaturization. Even though hundreds of sensors have been reported for the electrochemical detection of these antineoplastic drugs, only a few reviews highlighted their prominence. While certain aspects of the electrochemistry of antineoplastic drugs can be found in those reviews, many important aspects are still inadequately addressed and remain significantly behind the current state of the art. Thus, we intend to bridge this gap by systematically reviewing the electrochemical sensors developed for the selective detection of various antineoplastic drugs. Significant emphasis has been given to the electrode materials, fabrication procedures, and sensing strategies, as well as a comparison of their analytical performances and evaluation of their advantages and limitations. This review would pave a new path for developing wearable, continuous monitoring point-of-care systems for the on-site and online sensing of multiple chemotherapeutic drugs, ensuring the livability of cancer patients by attaining maximum drug efficacy and minimizing or eradicating their adverse effects on humanity and the environment.

由于癌症在现代社会中的高发病率,对化疗药物进行严密和精确的监测和审查至关重要。使用抗肿瘤药物来抑制癌细胞的生长或消灭癌细胞,是目前广泛使用的最有效的治疗方法之一。这些抗癌药物是针对癌细胞设计的,但在少数情况下,它们也会对非癌细胞产生毒性,不仅对病人,而且对医护人员、土壤和水环境造成危害。因此,需要对这些药物的浓度进行纳米/皮摩尔级的精确量化,以提高预期疗效,保护患者免受不良影响,并保护环境。在各种方法中,电化学技术因其灵敏度高、选择性强、成本低、操作简便、反应迅速、样品要求低以及易于微型化等优点而备受青睐。尽管已经报道了数百种用于电化学检测这些抗肿瘤药物的传感器,但只有少数综述强调了它们的重要性。虽然抗肿瘤药物电化学的某些方面可以在这些综述中找到,但许多重要方面仍未得到充分讨论,并且仍然远远落后于当前的技术水平。因此,我们打算通过系统回顾为选择性检测各种抗肿瘤药物而开发的电化学传感器来弥补这一差距。我们将重点放在电极材料、制造程序和传感策略上,并对其分析性能进行比较,评估其优势和局限性。这篇综述将为开发用于现场和在线检测多种化疗药物的可穿戴、连续监测护理点系统铺平一条新的道路,通过实现最大的药物疗效来确保癌症患者的生存,并最大限度地减少或消除其对人类和环境的不利影响。
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引用次数: 0
Progress in the use of MoS2-based composites for microwave absorption 利用基于 MoS2 的复合材料进行微波吸收的研究进展
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-31 DOI: 10.1016/j.mser.2024.100838
Hongpeng Wang, Juan Feng, Hongna Xing, Mingming Lv, Yan Zong, Xiuhong Zhu, Xinghua Li, Xinliang Zheng

The emergence of the 5 G technology and universal smart electron devices urgently call for the exploration of highly efficient microwave absorption materials. MoS2 is a potential dielectric microwave absorption material that offers the benefits of diverse morphologies/structures, adjustable bandgap, easy defects production, controllable electrical conductivity and high stability, but suffers from single dielectric loss capacity and impedance mismatching. Structural regulations and hybridization with foreign components have been extensively used to improve the microwave absorption performance of MoS2. This review introduces the characteristics and microwave absorption mechanisms of MoS2 nanomaterials for a comprehensive analysis, and systematically emphasizes the related key issues by summarizing progress of MoS2-based microwave absorption materials. Three strategies are considered, namely (1) structural regulation of MoS2 monocomponent via the control of morphology, heteroatom doping, defects and phases; (2) loss mechanism regulation of binary MoS2-based composites via hybridization with other dielectric materials (e.g., carbon, MXene and polymer) or magnetic materials (e.g., ferrites and magnetic metals/alloys); (3) realization of multicomponent MoS2-based composites with multidimensional hierarchical architectures using one-, two- and three-dimensional structures. Micro/nanostructure regulation, hybridization with foreign material and architectural design are discussed as the methods of controlling the loss mechanisms, impedance matching and microwave absorption performance of MoS2-based composites. Finally, the ongoing challenges and future opportunities are prospected to surmount the current barriers and provide forward-looking guidance for the exploration of novel highly efficient MoS2-based microwave absorption materials.

5 G 技术和通用智能电子设备的出现迫切需要探索高效微波吸收材料。MoS2 是一种潜在的介电微波吸收材料,具有形貌/结构多样、带隙可调、缺陷易制、导电率可控、稳定性高等优点,但存在介电损耗能力单一、阻抗失配等问题。为了改善 MoS2 的微波吸收性能,人们广泛采用了结构调整和与外来成分杂化的方法。本综述介绍了 MoS2 纳米材料的特性和微波吸收机理,对其进行了全面分析,并通过总结 MoS2 基微波吸收材料的研究进展,系统地强调了相关的关键问题。研究考虑了三种策略,即:(1)通过对形貌、杂原子掺杂、缺陷和相的控制来调节 MoS2 单组分的结构;(2)通过与其他介电材料(如碳、MXene 和聚合物)或磁性材料(如铁氧体和磁性金属/合金)杂化来调节二元 MoS2 基复合材料的损耗机制;(3)利用一维、二维和三维结构实现多组分 MoS2 基复合材料的多维分层结构。讨论了微/纳米结构调节、与外来材料杂化和结构设计作为控制基于 MoS2 的复合材料的损耗机制、阻抗匹配和微波吸收性能的方法。最后,展望了当前的挑战和未来的机遇,以克服当前的障碍,为探索新型高效 MoS2 基微波吸收材料提供前瞻性指导。
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引用次数: 0
Integration of Ag-based threshold switching devices in silicon microchips 在硅微型芯片中集成银基阈值开关器件
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-29 DOI: 10.1016/j.mser.2024.100837
Osamah Alharbi , Sebastian Pazos , Kaichen Zhu , Fernando Aguirre , Yue Yuan , Xinyi Li , Huaqiang Wu , Mario Lanza

Threshold-type resistive switching (RS) is an essential electronic behavior in many types of integrated circuits and can be exploited in multiple applications, such as leaky integrate-and-fire neurons for artificial neural networks (ANNs). Many research articles have shown that metal/insulator/metal (MIM) devices using Ag electrodes exhibit stable threshold-type RS, but all of them presented large devices (>1 µm2) fabricated on unfunctional SiO2/Si substrates. In this article, for the first time we integrate Ag-based threshold-type RS devices at the back-end-of-line interconnections of silicon microchips. The insulator used is multilayer hexagonal boron nitride (h-BN), and the size of the devices is ∼0.05 µm2. The devices can switch between a high resistive state (HRS) and a low resistive state (LRS) without the need of any forming process, and we observe a high endurance over 1 million cycles over multiple devices. By performing circuit simulation using SPICE software, we confirm that this electrical behavior is suitable for being used as leaky integrate-and-fire electronic neuron in spiking neural networks for image recognition, and the h-BN artificial neurons operate correctly for 94 % of the images presented. Our study represents a significant advancement towards the integration of Ag-based threshold-type RS devices in silicon microchips.

阈值型电阻开关(RS)是多种类型集成电路中的一种基本电子行为,可在多种应用中加以利用,例如人工神经网络(ANN)中的漏集射神经元。许多研究文章表明,使用银电极的金属/绝缘体/金属(MIM)器件表现出稳定的阈值型 RS,但所有这些文章介绍的都是在非功能性二氧化硅/硅衬底上制造的大型器件(1 µm2)。在本文中,我们首次将基于银的阈值型 RS 器件集成到硅微型芯片的后端互连器件中。使用的绝缘体是多层六方氮化硼(h-BN),器件的尺寸为 ∼ 0.05 µm2。这些器件可以在高阻态(HRS)和低阻态(LRS)之间切换,无需任何成型工艺,而且我们观察到多个器件的耐用性超过 100 万次。通过使用 SPICE 软件进行电路仿真,我们证实这种电气行为适合用作用于图像识别的尖峰神经网络中的漏电积分-发射电子神经元,而且 h-BN 人工神经元在 94% 的图像中都能正确工作。我们的研究标志着在硅微型芯片中集成基于 Ag 的阈值型 RS 器件方面取得了重大进展。
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引用次数: 0
Room-temperature polarization-sensitive photodetectors: Materials, device physics, and applications 室温偏振敏感光电探测器:材料、器件物理和应用
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-29 DOI: 10.1016/j.mser.2024.100839
Xin Du , Haijuan Wu , Zhenghan Peng , Chao Tan , Lei Yang , Zegao Wang

The acquisition of multi-dimensional optical information such as intensity, wavelength and polarization provides new ideas for improving the performance of photodetector to meet the efficient recognition of targets in complex environments in the future. When light interacts with matter, the change in the polarization state of light will reflect the material composition, surface morphology, etc. It has important research value and application prospects in target recognition, remote sensing, quantum communication and biomedical. Traditional polarization-sensitive photodetection requires the combination of complex optical devices such as polarizers, wave-plates, and lenses to regulate the polarization and wave-front of light waves, resulting in complex detection systems, high power consumption, and low integration. Recently, the non-complementarity of extra-nuclear electron in transition-metal dichalcogenides leads to an increase in chemical bond complexity and a decrease in in-plane symmetric elements, making them sensitive to polarized light. It is expected to break away from the traditional design concept of complex polarization imaging systems and explore new polarization detection technologies. However, the polarization-sensitive photodetector is still of great challenge. In this study, we first explore the principles of polarized light generation and detection. Next, we analyze the novel polarization-sensitive materials by classifying them into three categories: geometrically anisotropic, intrinsically anisotropic, and heterostructure materials. On this basis, we outline the performance of polarization detector devices based on these three classes of materials and present some of the performance enhancement methods that have been summarized and discussed. Finally, we explore the prevailing challenges and prospects, offering insights into the potential trajectory of advancements within this burgeoning field.

获取强度、波长和偏振等多维光学信息为提高光电探测器的性能提供了新思路,以满足未来在复杂环境中高效识别目标的需要。当光与物质相互作用时,光的偏振态变化会反映出物质的成分、表面形态等。它在目标识别、遥感、量子通信和生物医学等领域具有重要的研究价值和应用前景。传统的偏振敏感光探测需要结合偏振片、波峰板、透镜等复杂的光学器件来调节光波的偏振和波前,导致探测系统复杂、功耗高、集成度低。最近,过渡金属二钴化物中核外电子的不互补性导致化学键复杂性增加,面内对称元素减少,使其对偏振光变得敏感。这有望打破复杂偏振成像系统的传统设计理念,探索新的偏振检测技术。然而,偏振敏感光电探测器仍然是一个巨大的挑战。在本研究中,我们首先探讨了偏振光的产生和检测原理。接着,我们分析了新型偏振敏感材料,将其分为三类:各向异性几何材料、各向异性本征材料和异质结构材料。在此基础上,我们概述了基于这三类材料的偏振检测器设备的性能,并介绍了已总结和讨论过的一些性能增强方法。最后,我们探讨了当前的挑战和前景,为这一新兴领域的潜在发展轨迹提供了见解。
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引用次数: 0
Materials vs digits: A review of embedded anti-counterfeiting fingerprints in three-dimensional printing 材料与数字:三维印刷中的嵌入式防伪指纹评述
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-24 DOI: 10.1016/j.mser.2024.100836
Jiangping Yuan , Yumeng Zhou , Guangxue Chen , Kaida Xiao , Jian Lu

Ongoing breakthroughs in the development of functional printing materials are leading to rapid and widespread industrialization of three-dimensional (3D) printing, accompanied by increasingly urgent requirements for methods to prevent problems such as tampering, counterfeiting and destruction of 3D printed products. Anti-counterfeiting of 2D printed products has a long history, but its methods are not suitable for application to 3D printed products, as the latter products have embedding that is substantially different to that of the former products. This review article analyses anti-counterfeiting techniques for 2D printed products, proposes two embedding strategies for 3D printing based on material-responsive properties and 3D digital information, and summarizes the progress and performance of the corresponding anti-counterfeiting methods. It is shown that among the embedded anti-counterfeiting methods that exploit the responsive properties of materials, methods based on optical properties, spectral properties and deformation properties of 3D printing materials are the focus of research on embedding anti-counterfeiting materials into 3D printed objects. In addition, it is demonstrated that state-of-the-art embedding-based anti-counterfeiting methods use 3D digital information interactions and depend on 3D digital watermarks, 3D identification codes and radio-frequency tagging. Finally, a detailed discussion is provided on the generation, integration, extension, detection and prediction of embedded security features that can be printed synchronously with a functional structure. This offers a unique perspective on standardization of embedding-based anti-counterfeiting methods used in 3D printing.

功能性打印材料的开发不断取得突破,导致三维(3D)打印的快速和广泛产业化,与此同时,对防止 3D打印产品被篡改、伪造和破坏等问题的方法的要求也日益迫切。二维打印产品的防伪技术由来已久,但其方法并不适用于三维打印产品,因为三维打印产品的嵌入方式与二维打印产品有很大不同。这篇综述文章分析了二维打印产品的防伪技术,提出了基于材料响应特性和三维数字信息的两种三维打印嵌入策略,并总结了相应防伪方法的进展和性能。研究表明,在利用材料响应特性的嵌入式防伪方法中,基于 3D 打印材料的光学特性、光谱特性和变形特性的方法是将防伪材料嵌入 3D 打印对象的研究重点。此外,还证明了最先进的基于嵌入的防伪方法使用三维数字信息交互,并依赖于三维数字水印、三维识别码和射频标签。最后,详细讨论了可与功能结构同步打印的嵌入式防伪特征的生成、集成、扩展、检测和预测。这为三维打印中使用的基于嵌入的防伪方法的标准化提供了一个独特的视角。
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引用次数: 0
Breaking the inactivity of MXenes to drive Ampere-level selective oxygen evolution reaction in seawater 打破 MXenes 在海水中驱动安培级选择性氧进化反应的不活跃性
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-21 DOI: 10.1016/j.mser.2024.100835
Sharafadeen Gbadamasi , Suraj Loomba , Muhammad Haris , Muhammad Waqas Khan , Ashakiran Maibam , Seyed Mahdi Mousavi , Sofiu Mahmud , Lars Thomsen , Anton Tadich , Ravichandar Babarao , Jian Xian , Nasir Mahmood

The limited activity and stability of conventional anodes in seawater have posed a significant obstacle to sustainable green hydrogen production directly from seawater via electrolysis. To address these challenges, we engineered Ti3C2Tx-MXene by incorporating iron and boron into its matrix (tagged FBT) for selective oxygen evolution reaction (OER). Positioning B underneath the top layer induces charge disparity on the Fe-sites, which influences the subsequent growth of the ZIF-67 metal-organic framework (MOF) on the MXene surface through Fe-O-Co ionic bonds. DFT calculations reveal a favorable binding energy of −2.30 eV at the heterointerface for ZIF-67 adsorption to the surface of FBT via O-Co bond, a shortened bond length of 1.94 Å, confirming the formation of ionic bonds. These ionic bonds tune the active sites for an enhanced and selective OER over chlorine evolution reaction (CER), preventing active Fe species' leaching and ensuring stability at >1.56 A cm−2 in 6 M alkaline seawater over 370 hours. Further, FBT and ZIF-67/FBT require low overpotentials of 521.2 and 508 mV, respectively, to deliver 1 A cm−2 in 6 M alkaline seawater. Our findings demonstrate a robust strategy to significantly expand the potential of MXenes from simple conductive substrates to efficient OER catalysts for seawater splitting and beyond.

传统阳极在海水中的活性和稳定性有限,这严重阻碍了通过电解直接从海水中生产可持续的绿色氢气。为了应对这些挑战,我们在 Ti3C2Tx-MXene 的基体中加入了铁和硼(标记为 FBT),以进行选择性氧进化反应(OER)。将硼置于顶层之下会导致铁位上的电荷差异,从而通过铁-氧-钴离子键影响 ZIF-67 金属有机框架(MOF)在 MXene 表面的后续生长。DFT 计算显示,ZIF-67 通过 O-Co 键吸附到 FBT 表面时,在异质界面上的结合能为 -2.30 eV,键长缩短为 1.94 Å,这证实了离子键的形成。这些离子键调整了活性位点,增强了氯进化反应(CER)的选择性 OER,防止了活性铁物种的浸出,并确保了在 6 M 碱性海水中 370 小时内 1.56 A cm-2 的稳定性。此外,FBT 和 ZIF-67/FBT 分别需要 521.2 mV 和 508 mV 的低过电位,才能在 6 M 碱海水中达到 1 A cm-2。我们的研究结果表明了一种稳健的策略,可以将 MXenes 的潜力从简单的导电基底大幅扩展到高效的 OER 催化剂,用于海水分离及其他用途。
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引用次数: 0
Mechanical properties of AlCoCrCuFeNi high-entropy alloys using molecular dynamics and machine learning 利用分子动力学和机器学习研究 AlCoCrCuFeNi 高熵合金的力学性能
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-20 DOI: 10.1016/j.mser.2024.100833
Hoang-Giang Nguyen , Thanh-Dung Le , Hong-Giang Nguyen , Te-Hua Fang

High-entropy alloys (HEAs) stand out from multi-component alloys due to their attractive microstructures and mechanical properties. In this investigation, molecular dynamics (MD) simulation and machine learning (ML) were used to ascertain the deformation mechanism of AlCoCrCuFeNi HEAs under the influence of temperature, strain rate, and grain sizes. First, the MD simulation shows that the yield stress decreases significantly as the strain and temperature increase. In other cases, changes in strain rate and grain size have less effect on mechanical properties than changes in strain and temperature. The alloys exhibited superplastic behavior under all test conditions. The deformity mechanism discloses that strain and temperature are the main sources of beginning strain, and the shear bands move along the uniaxial tensile axis inside the workpiece. Furthermore, the fast phase shift of inclusion under mild strain indicates the relative instability of the inclusion phase of hexagonal close-packed (HCP). Ultimately, the dislocation evolution mechanism shows that the dislocations are transported to free surfaces under increased strain when they nucleate around the grain boundary. Surprisingly, the ML prediction results also confirm the same characteristics as those confirmed from the MD simulation. Hence, the combination of MD and ML reinforces the confidence in the findings of mechanical characteristics of HEA. Consequently, this combination fills the gaps between MD and ML, which can significantly save time, human power, and cost to conduct real experiments for testing HEA deformation in practice.

高熵合金(HEA)因其极具吸引力的微观结构和机械性能而在多组分合金中脱颖而出。本研究采用分子动力学(MD)模拟和机器学习(ML)来确定 AlCoCrCuFeNi 高熵合金在温度、应变率和晶粒尺寸影响下的变形机制。首先,MD 模拟表明,屈服应力随着应变和温度的增加而显著降低。在其他情况下,应变率和晶粒大小的变化对机械性能的影响要小于应变和温度的变化。在所有试验条件下,合金都表现出超塑性行为。变形机理表明,应变和温度是起始应变的主要来源,剪切带在工件内部沿着单轴拉伸轴移动。此外,轻微应变下包体的快速相移表明六方紧密堆积(HCP)包体相相对不稳定。最后,位错演化机制表明,位错在晶界周围成核时,会在应变增加的情况下向自由表面迁移。令人惊讶的是,ML 预测结果也证实了与 MD 模拟结果相同的特征。因此,MD 和 ML 的结合增强了对 HEA 力学特性研究结果的信心。因此,这种结合填补了 MD 和 ML 之间的空白,可大大节省实际测试 HEA 变形的时间、人力和成本。
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引用次数: 0
The origin and mitigation of defects induced by metal evaporation in 2D materials 二维材料中金属蒸发诱发缺陷的起源与缓解
IF 31.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-26 DOI: 10.1016/j.mser.2024.100831
Wenwen Zheng, Bin Yuan, Marco A. Villena, Kaichen Zhu, Sebastian Pazos, Yaqing Shen, Yue Yuan, Yue Ping, Chen Liu, Xiaowen Zhang, Xixiang Zhang, Mario Lanza

Evaporating metallic films on two-dimensional (2D) materials is a necessary process to build electronic devices, but it produces bond breaking and metal penetration in the 2D material, which degrades its properties and the figures-of-merit of the devices. Evaporating the metal in ultra-high vacuum (10−9 Torr) is a recognized method to reduce the damage, but the higher complexity and cost of the setup and its lower throughput makes developing other solutions highly desirable. All studies on ultra-high vacuum evaporation of metals on 2D materials evaluated the figures-of-merit of transistors fabricated following different protocols, with very scarce or without sub-nanometre information. Moreover, such studies employed 2D materials produced by chemical vapour deposition (CVD), which contain relatively large amounts of native defects, and hence, post-evaporation analyses do not allow identifying which defects are native and which ones are generated during metal evaporation. In this article we analyse the structure of defect-free mechanically exfoliated 2D materials via cross-sectional transmission electron microscopy (TEM) before and after Au evaporation (on top), and calculate the density of defects introduced. We find that evaporating the metal in a moderate vacuum atmosphere of 5 × 10−6 Torr is sufficient to avoid damage, leading to a nearly perfect van der Waals interface. By using density functional theory simulations we find that the presence of water molecules on the surface of the 2D material slightly distorts the position of the atoms in the crystalline hexagonal network, weakening the covalent bonds and reducing the energy for defect formation. We fabricate Au/h-BN/Au devices and observe that evaporating the Au at 5 × 10−6 Torr produces much less out-of-plane leakage current than evaporating at 3 × 10−5 Torr. The approaches here presented are easy to use and facilitate the introduction of 2D materials in electronic devices and circuits.

在二维(2D)材料上蒸发金属膜是制造电子设备的必要过程,但这一过程会导致二维材料中的键断裂和金属渗透,从而降低其性能和设备的性能指标。在超高真空(10-9 托)中蒸发金属是一种公认的减少损坏的方法,但这种方法的复杂性较高,成本较高,产量较低,因此非常需要开发其他解决方案。所有关于在二维材料上进行金属超高真空蒸发的研究都评估了按照不同方案制造的晶体管的性能指标,但很少或没有亚纳米级的信息。此外,这些研究采用的二维材料是通过化学气相沉积(CVD)工艺制作的,其中含有相对大量的原生缺陷,因此蒸发后分析无法确定哪些缺陷是原生缺陷,哪些缺陷是在金属蒸发过程中产生的。在这篇文章中,我们通过横截面透射电子显微镜(TEM)分析了金蒸发前后无缺陷机械剥离二维材料的结构,并计算了引入的缺陷密度。我们发现,在 5 × 10-6 托的中等真空环境中蒸发金属足以避免损坏,从而形成近乎完美的范德华界面。通过使用密度泛函理论模拟,我们发现二维材料表面水分子的存在会轻微扭曲晶体六边形网络中原子的位置,从而削弱共价键并降低缺陷形成的能量。我们制造了金/h-BN/金器件,并观察到在 5 × 10-6 托的条件下蒸发金所产生的面外漏电流比在 3 × 10-5 托的条件下蒸发金所产生的面外漏电流要小得多。本文介绍的方法易于使用,有利于在电子器件和电路中引入二维材料。
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引用次数: 0
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Materials Science and Engineering: R: Reports
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