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Structural design of a scalable glass with high hardness and crack initiation resistance 具有高硬度和抗开裂性能的可扩展玻璃的结构设计
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mattod.2024.06.009

The industry has always strived to design “hard” and “crack-resistant” glass. However, simultaneously realizing these properties in oxide glasses has been rare. Although Al2O3-rich hard and crack-resistant oxide glasses have been reported in the last decade, they exhibit two significant technological challenges that hinder their translation from laboratory to industry: (1) high processing temperatures (>2000 °C) and (2) small glass-forming regions (near eutectic). The present study reports the structural design of a hard and high modulus glass with high crack initiation resistance designed in the peraluminous region of rare-earth containing MgO–Al2O3–B2O3–SiO2 system. The glass can be processed at a temperature ≤1650 °C and exhibits Vickers hardness (Hv) of 7.84 GPa (at 1.96 N load) and indentation crack resistance (ICR) of 26.5 N. These Hv and ICR values are significantly higher than most commercial or non-commercial glasses (prior to thermal tempering, densification near Tg, or chemical strengthening). The glass has been scaled up to successfully produce slabs of dimensions 100 mm × 100 mm × 8 mm at laboratory scale with optical transmission of 90 ± 2 %. The results presented here are scientifically intriguing and have considerable tangible implications, as they pave the path for the design and development of stronger glasses for functional applications.

业界一直致力于设计 "坚硬 "和 "抗裂 "的玻璃。然而,在氧化物玻璃中同时实现这些特性的情况却很少见。虽然在过去十年中已有富含 Al2O3 的硬质抗裂氧化物玻璃的报道,但它们在技术上面临着两个重大挑战,阻碍了它们从实验室到工业领域的转化:(1)加工温度高(2000 °C);(2)玻璃形成区域小(接近共晶)。本研究报告介绍了在含稀土的 MgO-Al2O3-B2O3-SiO2 体系过铝区设计的一种高硬度、高模量、高抗裂性玻璃的结构设计。该玻璃的加工温度≤1650 °C,维氏硬度(Hv)为 7.84 GPa(载荷为 1.96 N 时),抗压痕开裂性能(ICR)为 26.5 N。这些 Hv 值和 ICR 值明显高于大多数商用或非商业玻璃(在热回火、接近 Tg 时的致密化或化学强化之前)。这种玻璃已在实验室规模上成功生产出尺寸为 100 mm × 100 mm × 8 mm 的板坯,其光学透射率为 90 ± 2 %。本文介绍的结果具有科学意义和相当大的实际影响,因为它们为设计和开发更强的功能性应用玻璃铺平了道路。
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引用次数: 0
Metal-organic frameworks-engineered reactive-oxygen catalytic materials: Enzyme-mimicking coordinations, structure evolutions, and biotherapeutic applications 金属有机框架工程活性氧催化材料:仿酶配位、结构演变和生物治疗应用
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mattod.2024.06.017

Metal-organic frameworks (MOFs)-engineered reactive-oxygen catalytic materials (ROCMs) have offered essential contributions to boosting the biocatalytic efficiency in diverse biomedical applications. While since the varied coordination environments, abundant node-ligand pairs, and multiple or complex atom sites, precisely overviewing the mechanisms and revealing the structure–reactivity relationships of MOFs-engineered ROCMs still confront great challenges, which is essential to direct the future design and applications of ROCMs. Here, we provide a comprehensive summarization of the latest progress and future trends in MOFs-engineered ROCMs with enzyme-mimicking structures for ROS regulation and biotherapeutic applications. First, the catalytic behaviors and fundamental mechanisms of MOFs-engineered ROCMs on regulating ROS levels are outlined. Then, the enzyme-mimicking coordination environments and structure evolutions of MOFs-engineered ROCMs are discussed thoroughly, including coordination modulation, hybrid structures, carbon nanostructures, and single-atom materials. Particularly, we offer unique insights into enzyme structure mimicking, microenvironment modulation, structure evolutions, and theoretical understanding for revealing mechanisms. Thereafter, the representative biotherapeutic applications have been summarized with a unique focus on structural property-reactivity relationships. Finally, we systematically highlight the current challenges and future perspectives. Overall, this is a timely review that focuses on creating MOF structures for reactive-oxygen biocatalysis from structure-activity relationships to biological properties. We envision this cutting review will substantially stimulate the development and widespread utilization of MOFs-engineered ROCMs in biomedical applications.

金属有机框架(MOFs)工程化活性氧催化材料(ROCMs)为提高各种生物医学应用中的生物催化效率做出了重要贡献。由于MOFs具有多样的配位环境、丰富的节点配体对、多原子位点或复杂原子位点,因此精确研究MOFs工程化活性氧催化材料的机理并揭示其结构-反应关系仍然面临巨大挑战,这对指导活性氧催化材料的未来设计和应用至关重要。在此,我们全面总结了具有仿酶结构的MOFs工程ROCMs在ROS调控和生物治疗应用方面的最新进展和未来趋势。首先,概述了 MOFs 工程 ROCMs 在调节 ROS 水平方面的催化行为和基本机制。然后,深入讨论了 MOFs 工程 ROCMs 的酶模拟配位环境和结构演化,包括配位调制、混合结构、碳纳米结构和单原子材料。特别是在酶结构模拟、微环境调控、结构演化以及揭示机理的理论认识方面,我们提出了独到的见解。随后,我们总结了具有代表性的生物治疗应用,并对结构特性-反应关系进行了独特的关注。最后,我们系统地强调了当前的挑战和未来的展望。总之,这是一篇及时的综述,从结构-活性关系到生物特性,重点探讨了如何创建用于活性氧生物催化的 MOF 结构。我们预计,这篇前沿综述将极大地推动 MOF 工程 ROCM 在生物医学应用中的发展和广泛应用。
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引用次数: 0
MXene filled hydrogel and aerogel composites MXene 填充水凝胶和气凝胶复合材料
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mattod.2024.06.011

Two-dimensional (2D) transition metal carbides/nitrides, MXenes (in particular Ti3C2Tx), and three-dimensional (3D) structures such as polymeric hydrogels or aerogels, are promising families of materials, each in their own right, with advantageous properties for applications in biomedicine, water treatment, electronic devices, and energy. Combination of MXenes with hydro- or aerogels may further improve their individual properties and impart new characteristics. Potentially, it can also significantly improve the chemical stability of MXenes, which is currently one of the main limiting factors for their widespread use. In this paper, we review some representative fabrication techniques and properties of Ti3C2Tx MXene/3D hydrogel and aerogel composites, as well as selected applications of these composites for energy storage and harvesting, biology and medicine, water treatment, and EMI shielding.

二维(2D)过渡金属碳化物/氮化物、MXenes(特别是 Ti3C2Tx)和三维(3D)结构(如聚合物水凝胶或气凝胶)是很有前途的材料系列,它们各具特色,在生物医学、水处理、电子设备和能源领域的应用中具有优势特性。将 MXenes 与水凝胶或气凝胶结合可进一步改善其各自的特性并赋予新的特征。它还有可能大大提高二氧化二烯的化学稳定性,而这正是目前限制其广泛应用的主要因素之一。在本文中,我们回顾了一些具有代表性的 Ti3C2Tx MXene/3D 水凝胶和气凝胶复合材料的制造技术和特性,以及这些复合材料在能量储存和收集、生物和医学、水处理和电磁干扰屏蔽方面的部分应用。
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引用次数: 0
Pinpointing carbonyl on pentagon defect for H2O2 electrosynthesis 为 H2O2 电合成精确定位五边形缺陷上的羰基
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mattod.2024.07.001

Defective carbon materials have emerged as promising candidates for the electrocatalysis of oxygen reduction reaction (ORR) to selectively produce H2O2. However, distinguishing the roles of oxygenates and carbon defects in carbon for 2e- ORR remains to be challenging. In a recent issue of Nature Communications, Yao and coworkers pinpointed the major active sites in oxygenated carbon materials and identified the key intermediate employing a series of dynamic and simulation techniques. In addition to highlight the proposed work, this comment article also discussed pioneering methodologies to characterize structure dynamics and probe the integral active center for rational design of carbon based catalysts with atomic precision.

缺陷碳材料已成为氧气还原反应(ORR)电催化选择性产生 H2O2 的理想候选材料。然而,区分碳中的含氧化合物和碳缺陷在 2e- ORR 中的作用仍然是一项挑战。在最近一期的《自然-通讯》(Nature Communications)上,姚明及其同事利用一系列动态和模拟技术,精确定位了含氧碳材料中的主要活性位点,并确定了关键的中间体。这篇评论文章除了强调所提出的工作外,还讨论了表征结构动态和探测整体活性中心的开创性方法,以便以原子精度合理设计碳基催化剂。
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引用次数: 0
Electrostimulation via a 3D-printed, biomimetic, neurotrophic, electroconductive scaffold for the promotion of axonal regrowth after spinal cord injury 通过三维打印、仿生、神经营养、导电支架进行电刺激,促进脊髓损伤后的轴突再生
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-28 DOI: 10.1016/j.mattod.2024.07.015

Spinal cord injury (SCI) is a devastating neurotrauma, affecting 250,000 to 500,000 people annually, and typically results in paralysis. Electrostimulation can promote neuronal growth, but the formation of a lesion cavity post-SCI inhibits regrowth, limiting its efficacy. Bridging the lesion with a structured, electroactive substrate to direct electrostimulation to growing neurites could support and drive neuronal regrowth through the lesion to enable functional recovery but to date, no such platform exists. This study describes the development of an electroconductive (15 ± 5 S/m), 3D-printed scaffold, comprising a polypyrrole/polycaprolactone framework filled with biomimetic & neurotrophic extracellular matrix. 3D printing allowed inclusion of channels in the scaffold designed to mimic the size of human corticospinal tracts to direct electrostimulation to growing neurons. Scaffolds exhibited excellent biocompatibility with both neurons and human primary astrocytes and maintained electrical and biofunctionality when scaled to match the size of human corticospinal tracts. When neurons were cultured for 7 days on the scaffolds under continuous electrostimulation (200 mV/mm, 12 Hz), significantly longer neurites were observed on electrically stimulated electroconductive scaffolds. These results demonstrate that electrostimulation applied via an anatomically-mimetic, 3D-printed electroconductive scaffold drives neurite outgrowth and represents a promising approach for treatment of spinal cord injury.

脊髓损伤(SCI)是一种破坏性神经创伤,每年有 25 万至 50 万人受到影响,通常会导致瘫痪。电刺激可以促进神经元生长,但脊髓损伤后形成的病变腔会抑制神经元的再生,从而限制了其疗效。用结构化的电活性基质连接病灶,将电刺激引导到生长的神经元上,可以支持和驱动神经元通过病灶重新生长,从而实现功能恢复,但迄今为止还没有这样的平台。本研究介绍了一种导电(15 ± 5 S/m)三维打印支架的开发过程,该支架由聚吡咯/聚己内酯框架组成,其中填充有仿生& 神经营养细胞外基质。三维打印技术允许在支架中加入模仿人体皮质脊髓束大小的通道,从而将电刺激直接作用于生长中的神经元。支架与神经元和人类原代星形胶质细胞都表现出了良好的生物相容性,并且在按比例放大到与人类皮质脊髓束的大小相匹配时,仍能保持电功能和生物功能。在连续电刺激(200 mV/mm,12 Hz)条件下,在支架上培养神经元 7 天后,观察到电刺激导电支架上的神经细胞明显更长。这些结果表明,通过模拟解剖学的三维打印导电支架施加电刺激可促进神经元的生长,是治疗脊髓损伤的一种很有前景的方法。
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引用次数: 0
Constructing nano spinel phase and Li+ conductive network to enhance the electrochemical stability of ultrahigh-Ni cathode 构建纳米尖晶石相和 Li+ 导电网络以增强超高镍阴极的电化学稳定性
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-27 DOI: 10.1016/j.mattod.2024.08.002

The tungsten with high oxidation states (W6+) had been proved to effectively improve the electrochemical performance of ultrahigh-nickel (Ni ≥ 90 %) cathode materials due to the unique microstructures. However, the exat location and underlying action mechanism of tungsten are still not well-understood, and there have been no reports on in-situ modification from bulk to surface simultaneously for these novel cathode materials. Here, a novel integrated strategy is proposed for in-situ modification of LiNi0.9Co0.09W0.01O2 (NCW). Innovatively, the introduction of nano spinel phase and titanium pinned into the lattice further suppresses the anisotropic variation of unit cell and promotes the lithium-ion migration kinetics within the bulk. Additionally, the Li2TiO3 conductive network enhances migration kinetics across interface and protects the active material against electrolyte erosion. Furthermore, the combination of in-situ analysis and DFT calculation reveals the ordered distribution of tungsten and the suppression effects of titanium on phase transition and cobalt redox. Consequently, the titanium-modified NCW exhibits significantly improved electrochemical performance, such as capacity retention of 93.0 % at 1C after 500 cycles in pouch-type full-cell, along with stable lattice oxygen during operation.

高氧化态(W6+)的钨因其独特的微观结构而被证明能有效改善超高镍(镍≥ 90%)阴极材料的电化学性能。然而,钨的外在位置和潜在作用机制仍未得到很好的理解,也没有关于这些新型阴极材料从体表到表面同时进行原位改性的报道。在此,我们提出了一种新的原位改性 LiNi0.9Co0.09W0.01O2 (NCW) 的综合策略。通过创新性地在晶格中引入纳米尖晶石相和钉钛,进一步抑制了单胞的各向异性变化,促进了锂离子在体块内的迁移动力学。此外,Li2TiO3 导电网络增强了跨界面迁移动力学,并保护活性材料免受电解液侵蚀。此外,原位分析和 DFT 计算相结合,揭示了钨的有序分布以及钛对相变和钴氧化还原的抑制作用。因此,钛改性 NCW 的电化学性能得到了显著改善,例如在袋式全电池中循环 500 次后,1C 下的容量保持率达到 93.0%,同时在运行过程中晶格氧保持稳定。
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引用次数: 0
Self-powered bimodal tactile imaging device for ultrasensitive pressure sensing, real-time visualization recognition, and intelligent control 用于超灵敏压力感应、实时可视化识别和智能控制的自供电双模触觉成像设备
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-24 DOI: 10.1016/j.mattod.2024.08.001

In the domain of smart robotics, the refinement of tactile imaging constitutes a seminal element for enhancement of human–machine interaction (HMI) and enrichment of artificial intelligence (AI). This field is confronted with dual challenges of achieving high-sensitive pressure detection and precise localization of tactile stimuli. In response, the current research introduces a groundbreaking self-powered bimodal tactile imaging device (TID), featuring a configuration of high-dielectric thin film superimposed on laser-induced graphene (LIG) electrodes. This pioneering design is conceived to facilitate not only the detection of subtle pressure but also to support real-time visual recognition and intelligent control functionalities. The bimodal nature of the TID allows for the transformation of slight tactile inputs into both luminous triboelectrification-induced electroluminescence (TIEL) and measurable electrical signals, thereby seamlessly merging the realms of tactile perception and optical display. Leveraging the luminosity of TIEL, the TID adeptly achieves tactile imaging and immediate visual recognition, with its capabilities further enhanced through the integration of machine learning algorithms. Additionally, the TID exhibits a remarkable proficiency in precise tactile localization, through the analysis of voltage outputs initiated by delicate touching and sliding motions. Moreover, an advanced intelligent control system, predicated on the optical-electrical dual-modal sensing provided by the TID, has been developed. This system illustrates the synergistic fusion of visual recognition with accurate tactile localization, underscoring the substantial utility of the bimodal TID across diverse applications in HMI, AI, and intelligent robotic platforms and heralding new avenues for interactive and responsive robotic systems.

在智能机器人领域,触觉成像的改进是增强人机交互(HMI)和丰富人工智能(AI)的重要因素。该领域面临着实现高灵敏度压力检测和触觉刺激精确定位的双重挑战。为此,目前的研究引入了一种开创性的自供电双模触觉成像设备(TID),其特点是在激光诱导石墨烯(LIG)电极上叠加高介电薄膜配置。这种开创性的设计不仅有助于检测微妙的压力,还能支持实时视觉识别和智能控制功能。TID 的双模特性可将轻微的触觉输入转化为发光的三电致发光(TIEL)和可测量的电信号,从而将触觉感知和光学显示领域完美地融合在一起。利用 TIEL 的亮度,TID 能够巧妙地实现触觉成像和即时视觉识别,并通过整合机器学习算法进一步增强其功能。此外,通过分析由细微触摸和滑动动作引发的电压输出,TID 在精确触觉定位方面表现出了非凡的能力。此外,基于 TID 提供的光电双模传感,还开发出了一种先进的智能控制系统。该系统展示了视觉识别与精确触觉定位的协同融合,强调了双模 TID 在人机界面、人工智能和智能机器人平台等不同应用领域的巨大作用,并预示着交互式响应机器人系统的新途径。
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引用次数: 0
A metal anion strategy to induce pyroptosis combined with STING activation to synergistically amplify anti-tumor immunity 金属阴离子诱导热变态反应的策略与 STING 激活相结合,协同增强抗肿瘤免疫力
IF 24.2 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-16 DOI: 10.1016/j.mattod.2024.07.013
Zifan Pei, Nan Jiang, Fei Gong, Weihao Yang, Jiachen Xu, Bin Yu, Nailin Yang, Jie Wu, Huali Lei, Shumin Sun, Longxiao Li, Zhicheng Liu, Caifang Ni, Liang Cheng
Growing evidence has demonstrated the positive role of bioactive metal ions in enhancing pyroptosis-mediated cancer immunotherapy. However, further amplification of the sustained immune response remains challenging. Herein, by selecting from typical metal anions, we confirmed the significant cytotoxicity and pyroptosis induction potency of vanadate anions, owing to the inhibition of ATPases and disruption of intracellular ion homeostasis. Then, PEGylated bimetallic manganese vanadate nanoparticles (MnVO) were synthesized for stimulator of interferon genes (STING) pathway-boosted pyroptosis therapy. The vanadate produced from MnVO degradation inhibited membrane ATPases and induced potassium efflux and calcium overload, resulting in inflammasome activation, mitochondrial damage, and endoplasmic reticulum stress, as well as subsequent robust pyroptotic cell death. The released manganese ions stimulated STING pathway through dendritic cells maturation and type I interferon secretion. This dual strategy triggered strong anti-tumor immunity and promoted immune cell infiltration into the tumor, which further defeated distant tumors in combination with immune checkpoint blockade (ICB) therapy. Moreover, by dispersing MnVO with lipiodol for interventional transarterial embolization (TAE) therapy, an enhanced therapeutic efficacy was achieved in orthotopic rabbit liver cancer compared to that of lipiodol alone. Our work highlights the biological effect of metal anions in inducing pyroptosis, as well as the synergistic immunotherapy involving pyroptosis induction and STING activation.
越来越多的证据表明,生物活性金属离子在增强热蛋白沉积介导的癌症免疫疗法方面发挥着积极作用。然而,进一步扩大持续免疫反应仍具有挑战性。在本文中,我们从典型的金属阴离子中筛选出了钒酸阴离子,证实了钒酸阴离子由于抑制 ATP 酶和破坏细胞内离子平衡而具有显著的细胞毒性和诱导发热作用。然后,合成了 PEG 化双金属钒酸锰纳米粒子(MnVO),用于干扰素基因刺激器(STING)通路的热毒症治疗。MnVO 降解产生的钒酸盐抑制膜 ATP 酶,诱导钾离子外流和钙离子超载,导致炎症小体激活、线粒体损伤和内质网应激,以及随后细胞的强热休克死亡。释放的锰离子通过树突状细胞成熟和 I 型干扰素分泌刺激 STING 通路。这种双重策略引发了强大的抗肿瘤免疫力,并促进了免疫细胞向肿瘤的浸润,与免疫检查点阻断疗法(ICB)相结合,进一步战胜了远处的肿瘤。此外,通过将 MnVO 与脂碘醇一起分散用于介入性经动脉栓塞(TAE)治疗,与单独使用脂碘醇相比,在正位兔肝癌中取得了更好的疗效。我们的研究工作凸显了金属阴离子在诱导化脓过程中的生物效应,以及化脓诱导和 STING 激活的协同免疫疗法。
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引用次数: 0
Disordered metallic carbon materials from graphene edge chemistry 来自石墨烯边缘化学的无序金属碳材料
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-15 DOI: 10.1016/j.mattod.2024.07.011

The creation of three dimensional (3D) structures out of two-dimensional (2D) materials while retaining their extraordinary mechanical and transport properties after processing is one of the current great challenges in materials sciences (Ruoff, 2008; Kong et al., 2019; Lin et al., 2019). Guided by density functional theory (DFT) and molecular dynamics (MD) simulations we found a successful route for a sustainable production of 3D metallic carbon materials that are synthesized from pristine 2D graphene flakes with hydrolyzed edges. The edge hydrolysis lead to strong geometrical anisotropy and self-organization in solution before processing. After processing we obtain a 3D carbon structure where 2D graphene flakes are crosslinked by carbon chains with aromatic groups at very mild annealing temperatures (∼150 °C), eliminating the constraints for achieving the in-situ preparation of conductive carbon structures. These 3D carbon structures preserve microscopic order but are macroscopically disordered, presenting physical properties of anisotropic metallic carbon with large Young modulus (E ≈ 20 GPa), and room temperature thermal (k ≈ 180 W/mK) and electrical (σ ≈ 300 kS/m) conductivities comparable to ordinary metals.

从二维(2D)材料中创造出三维(3D)结构,同时在加工后保留其非凡的机械和传输特性,是当前材料科学领域的巨大挑战之一(Ruoff,2008;Kong 等人,2019;Lin 等人,2019)。在密度泛函理论(DFT)和分子动力学(MD)模拟的指导下,我们找到了一条可持续生产三维金属碳材料的成功之路,这种材料是由边缘水解的原始二维石墨烯薄片合成的。在加工之前,边缘水解会导致溶液中强烈的几何各向异性和自组织。加工后,我们获得了一种三维碳结构,在这种结构中,二维石墨烯薄片在非常温和的退火温度(150 °C)下被带有芳香基团的碳链交联,从而消除了实现原位制备导电碳结构的限制。这些三维碳结构在微观上保持了有序性,但在宏观上是无序的,具有各向异性金属碳的物理性质,杨氏模量大(E ≈ 20 GPa),室温热导率(k ≈ 180 W/mK)和电导率(σ ≈ 300 kS/m)与普通金属相当。
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引用次数: 0
The taming of the screw: Dislocation cores in BCC metals and alloys 驯服螺钉:BCC 金属和合金中的位错核心
IF 21.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-12 DOI: 10.1016/j.mattod.2024.07.009

Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, which poses significant challenges in their processing and major concerns for damage tolerance. The brittleness is largely dictated by cleavage fracture at crack-tips and high lattice frictions of screw dislocation cores; the nature and control of which remain a puzzle after nearly a century. Here, we introduce a crystal geometry-based, semi-empirical material index χ, the energy difference between the BCC and face-centred-cubic structures, that guides engineering of crack-tip and screw dislocation core properties. The unstable stacking fault energy on 110 planes and screw dislocation Peierls barrier have near-linear scaling with χ and the screw core transforms from non-degenerate to degenerate when χ drops below some thresholds in homogenized BCC alloys, as demonstrated in binary transition metal alloys. The index χ has its origin in crystal geometry and can be extended to finite temperatures; its value is related to entropy and valence electron concentrations, which can be quantitatively predicted by first-principles calculations and effectively tuned in solid solution alloys. The χ-model and computational approach provide a practical path to screening of favourable solutes and compositions for enhanced ductility and toughness in BCC alloys.

体心立方(BCC)过渡金属在低温下容易脆化,这给它们的加工带来了巨大挑战,也是损伤耐受性的主要问题。脆性主要由裂纹尖端的劈裂断裂和螺钉位错核心的高晶格摩擦决定;其性质和控制在近一个世纪后仍是一个难题。在这里,我们介绍了一种基于晶体几何的半经验材料指数χ,即 BCC 结构和面心立方结构之间的能量差,它可以指导裂纹尖端和螺旋位错核心特性的工程设计。正如在二元过渡金属合金中证明的那样,当χ在均质 BCC 合金中下降到某些阈值以下时,平面上的不稳定堆积断层能和螺旋位错 Peierls 势垒与 χ 具有近似线性的比例关系,螺旋核心从非退化转变为退化。指数 χ 源自晶体几何,可扩展到有限温度;其值与熵和价电子浓度有关,可通过第一原理计算定量预测,并在固溶合金中有效调节。χ模型和计算方法为筛选有利的溶质和成分以增强 BCC 合金的延展性和韧性提供了一条实用的途径。
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引用次数: 0
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