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Improving the Thermoelectric Properties of 2,7-Dioctyl[1]Benzothieno[3,2-b][1]Benzothiophene-based Organic Semiconductors by Isotropic Strain 用各向同性应变改善2,7-二辛基[1]苯并噻吩[3,2-b][1]苯并噻吩基有机半导体的热电性能
Pub Date : 2021-06-29 DOI: 10.30919/esmm5f489
Ziman Wang, Ming Yang, Q. Jiang, K. Zheng, Yongmei Ma, Hang Zhang
The effect of isotropic strain on the band structures and thermoelectric properties of 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C 8 -BTBT) modified with hydroxyl ( – OH), amino ( – NH 2 ), and methyl ( – CH 3 ) groups at room temperature have been investigated by first-principles calculations. We found that isotropic strain modified the Fermi levels and bandgaps of the C 8 -BTBT-based organic semiconductors. The variations of the dimensionless figure of merit ( zT ) values of the N-type semiconductors are greater than those of the P-type semiconductors. The thermoelectric properties were calculated using the BoltzTraP code. The results show that there is an optimal carrier concentration ( N ) to give the maximum zT value of the C 8 -BTBT-based organic semiconductor. The maximum zT value of the N-type semiconductor is 0.41 for OH-modified C 8 -BTBT. For the P-type semiconductor, the maximum zT value is 0.36 for CH 3 -modified C 8 -BTBT. We also found that NH 2 -modified C 8 - BTBT has poor thermoelectric properties, which means that the – NH 2 group may not be the optimal choice for C 8 -BTBT in thermoelectric applications.
用第一性原理计算研究了各向同性应变对2,7-二辛基[1]苯并噻吩[3,2-b][1]苯并噻吩(c8 - btbt)在室温下羟基(- OH)、氨基(- nh2)和甲基(- ch3)基修饰的带结构和热电性能的影响。我们发现各向同性应变改变了c8 - bbt基有机半导体的费米能级和带隙。n型半导体的无量纲品质图(zT)值的变化大于p型半导体。利用BoltzTraP程序计算了热电性能。结果表明,存在一个最佳载流子浓度(N),使c8 - bbt基有机半导体的zT值达到最大值。oh修饰的c8 -BTBT的n型半导体zT最大值为0.41。对于p型半导体,ch3修饰的c8 -BTBT的zT最大值为0.36。我们还发现,nh2修饰的c8 -BTBT具有较差的热电性能,这意味着- nh2基团可能不是c8 -BTBT热电应用的最佳选择。
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引用次数: 7
Synthesis and Characterization of Robust SiO2-PCM Microcapsules 稳健性SiO2-PCM微胶囊的合成与表征
Pub Date : 2021-05-23 DOI: 10.30919/esmm5f475
J. An, E. Yang, F. Duan, Xiang Yong, Jinglei Yang
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引用次数: 5
Tribological Investigation of Self-Healing Composites Containing Metal/Polymer Microcapsules 金属/聚合物微胶囊自修复复合材料的摩擦学研究
Pub Date : 2021-05-12 DOI: 10.30919/ESMM5F469
Dawei Sun, Jianhua Yan, Xiaoyue Ma, Mingzhang Lan, Zi-ming Wang, S. Cui, Jinglei Yang
The tribological properties of epoxy composites containing metal microcapsules and polymer microcapsules were investigated systematically. Both metal microcapsules and polymer microcapsules showed obvious core shell structures. The diameter of metal microcapsules and polymer microcapsules was 200.7±44.5 μm and 185.2±44.2 μm with a corresponding core fraction of 23.5±1.3 wt% and 75.0±2.1 wt%, respectively. The epoxy composites containing metal microcapsules possessed higher compressive strength than that containing polymer microcapsules, but its compressive modulus remained stable relatively with microcapsule concentrations, comparing with the gradual decrease of compressive modulus of composites containing polymer microcapsules. Besides, the friction coefficient of epoxy composites containing polymer microcapsules (less than 0.1) was several times lower than that of epoxy composites containing metal microcapsules (around 0.55). The friction coefficients of epoxy composites containing polymer microcapsules were decreased under higher microcapsules concentrations, but that of epoxy composites containing metal microcapsules was increased with microcapsules concentrations. Although composites containing metal microcapsules had higher strength and modulus than that containing polymer microcapsules, its wear loss including wear depth and wear width was far more than the composites containing polymer microcapsules under different normal loads and velocities.
系统地研究了金属微胶囊和聚合物微胶囊环氧复合材料的摩擦学性能。金属微胶囊和聚合物微胶囊均表现出明显的核壳结构。金属微胶囊和聚合物微胶囊的直径分别为200.7±44.5 μm和185.2±44.2 μm,相应的芯分数分别为23.5±1.3 wt%和75.0±2.1 wt%。含金属微胶囊的环氧复合材料的抗压强度高于含聚合物微胶囊的复合材料,但其抗压模量随微胶囊浓度的增加相对稳定,而含聚合物微胶囊的复合材料的抗压模量逐渐降低。此外,含聚合物微胶囊的环氧复合材料的摩擦系数(小于0.1)比含金属微胶囊的环氧复合材料的摩擦系数(约0.55)低几倍。含聚合物微胶囊的环氧复合材料的摩擦系数随着微胶囊浓度的增加而减小,而含金属微胶囊的环氧复合材料的摩擦系数随着微胶囊浓度的增加而增大。虽然含金属微胶囊的复合材料强度和模量高于含聚合物微胶囊的复合材料,但在不同的法向载荷和速度下,含金属微胶囊的复合材料的磨损损失(包括磨损深度和磨损宽度)远大于含聚合物微胶囊的复合材料。
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引用次数: 33
High Performance Conducting Nanocomposites Polyaniline (PANI)-CuO with Enhanced Antimicrobial Activity for Biomedical Applications 高性能导电纳米复合材料聚苯胺(PANI)-CuO具有增强抗菌活性的生物医学应用
Pub Date : 2021-05-11 DOI: 10.30919/ESMM5F468
Supriya Vyas, A. Shukla, S. Shivhare, Vivekan, S. Bagal, N. Upadhyay
The purpose of this research is to develop advance conducting material blended with metal oxides that held both conducting and antimicrobial properties and due to this, applicable in many biomedical fields. The synthesis of nanoparticles of copper oxide (CuO) is performed by the chemical co-precipitation method and the synthesis of pure polyaniline (PANI) and PANI-CuO nanocomposites were performed by using in-situ chemical oxidative synthesis. The structural analysis was carried out by X-ray diffraction (XRD) studies, Fourier transform infrared spectroscopy (FTIR), and Ultraviolet – Visible (UV-Vis) absorption spectrometry. The peaks obtained in spectra validate the fabrication of desired materials. The average particle size of synthesized materials was calculated using the Debye Scherrer formula, which was found in the nanoscale range. The scanning electron microscope (SEM) images explored the morphology of CuO and PANI-CuO composite. The direct current (DC) conductivity measurement of samples was performed by the four-probe method for various temperatures. The values showed an increase of electrical conductivity in the composite as compared to PANI and supported the metallic nature of the composite. The antibacterial activity of composites was performed by disk diffusion method using Bacillus subtilis (Gram + ve bacteria) and Escherichia coli (Gram–ve bacteria) and the results are encouraging.
这项研究的目的是开发先进的导电材料与金属氧化物混合,既具有导电性能又具有抗菌性能,因此可应用于许多生物医学领域。采用化学共沉淀法合成纳米氧化铜(CuO),采用原位化学氧化法合成纯聚苯胺(PANI)和PANI-CuO纳米复合材料。采用x射线衍射(XRD)、傅里叶变换红外光谱(FTIR)和紫外-可见(UV-Vis)吸收光谱法对其进行了结构分析。光谱中获得的峰验证了所需材料的制备。合成材料的平均粒径采用Debye Scherrer公式计算,该公式在纳米尺度范围内得到。扫描电镜(SEM)对CuO和PANI-CuO复合材料的形貌进行了研究。采用四探针法测定了样品在不同温度下的直流电导率。这些数值表明,与聚苯胺相比,复合材料的电导率有所提高,并支持了复合材料的金属性质。利用枯草芽孢杆菌(革兰氏杆菌)和大肠杆菌(革兰氏杆菌)的圆盘扩散法对复合材料进行了抑菌试验,结果令人鼓舞。
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引用次数: 22
Self-healing Materials: A Review of Recent Developments 自愈材料:近期发展综述
Pub Date : 2021-05-07 DOI: 10.30919/ESMM5F465
Tingting Song, Bo Jiang, Yida Li, Zhuohan Ji, Hongling Zhou, D. Jiang, Ilwoo Seok, Vignesh Murugadoss, Nan Wen, H. Colorado
Self-healing polymer is a kind of functional polymer materials that can repair scratches, cracks and other mechanical damage, whose unique self-healing ability is of great significance for prolonging the life of materials. Eigen self-healing polymers have become the focus of current research due to their advantages of mild healing conditions and repeatable healing. In this paper, the preparation technology and properties of self-healing elastomers were reviewed, which provided guidance for the preparation of polymers with high repair efficiency and pointed out its future development trend. The self-healing polymer materials based on Diels-Alder reaction, metal bond, hydrogen bond, ionic bond, disulfide bond, etc ., are mainly introduced, and their preparation process, healing mechanism and healing properties are reviewed. Although much progress has been made in self-healing elastomers based on different dynamic bonds, the development of materials with high repair efficiency remains a huge challenge. In this paper, various repair pathways of self-healing elastomers were reviewed, which provided guidance for the balance between repair and mechanical properties. The development of inherently self-healing polymers was also prospected.
自愈聚合物是一种能够修复划痕、裂纹等机械损伤的功能性高分子材料,其独特的自愈能力对延长材料寿命具有重要意义。特征自愈聚合物因其具有愈合条件温和、可重复愈合等优点而成为当前研究的热点。本文综述了自修复弹性体的制备技术和性能,为制备高修复效率聚合物提供了指导,并指出了其未来的发展趋势。主要介绍了基于Diels-Alder反应、金属键、氢键、离子键、二硫键等的自修复高分子材料,综述了它们的制备工艺、修复机理和修复性能。尽管基于不同动态键的自修复弹性体已经取得了很大进展,但开发具有高修复效率的材料仍然是一个巨大的挑战。本文综述了自愈弹性体的各种修复途径,为平衡修复与力学性能之间的关系提供指导。展望了自愈聚合物的发展前景。
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引用次数: 20
Nickel Dendritic Pattern in Electrodeposition at Different Temperatures 不同温度下电沉积镍的枝晶形貌
Pub Date : 2021-05-03 DOI: 10.30919/ESMM5F462
Y. Shaikh, J. Pathan, Abdul Jallel, A. Khan
Diffusion controlled pattern formation is one of the important phenomena in nature. The dendritic crystal growth, viscous fingering, electrodeposition, and diffusion-limited aggregation (DLA) have received the most of the attention. One of the fundamental ways in which the dendritic pattern that is fractal is grown is electrodeposition. DLA and patterns developed as a result of DLA are often found in various processes in physical sciences, chemical sciences, and engineering. The dendritic pattern in the Electrodeposition of nickel from nickel chloride solution is presented at different cell operating temperatures. Dendritic patterns obtained under different cell operating conditions and their characterization are presented and analyzed. DLA-like conditions govern dendritic metal deposition using electrodeposition from electrolyte solutions. It was observed that nickel dendrites are not developed under electrodeposition using circular cell geometry, because the DLA-like conditions required for the growth of branching patterns cannot be realized at room temperature for nickel chloride solution. Therefore, the study of the electrodeposition of nickel from nickel chloride solution at different temperatures is presented in this paper. The fractal dimension of the pattern obtained in different growth is also given. The dendritic patterns developed show self-similarity and scale invariance, details are presented and findings discussed. To study the nature of material deposited in DLA-like conditions scanning electron microscopy (SEM) of images were analyzed. To study the particle size, X-ray diffraction (XRD) of material deposited is also analyzed and presented in the same work.
扩散控制模式的形成是自然界的重要现象之一。枝晶生长、粘指化、电沉积和扩散限制聚集(DLA)是目前研究的热点。其中一个基本的方法,其中树枝状图案是分形生长是电沉积。在物理科学、化学科学和工程的各种过程中,经常可以发现DLA和由于DLA而开发的模式。在不同的电池工作温度下,电沉积氯化镍溶液中的镍呈现树枝状图案。在不同的细胞操作条件下获得的树突图案及其表征进行了介绍和分析。用电解液溶液电沉积枝晶金属,在类似dla的条件下进行沉积。结果表明,由于在室温条件下,氯化镍溶液不能满足分支模式生长所需的类dla条件,因此在圆槽结构下电沉积镍枝晶不能发育。因此,本文对氯化镍溶液在不同温度下电沉积镍进行了研究。给出了不同生长条件下的分形维数。树突模式显示出自相似性和尺度不变性,详细介绍并讨论了研究结果。为了研究材料在类dla条件下沉积的性质,对扫描电镜(SEM)图像进行了分析。为了研究沉积材料的粒度,本文还对沉积材料的x射线衍射(XRD)进行了分析。
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引用次数: 0
Graphene Oxide-based Nanomaterials for Uranium Adsorptive Uptake 氧化石墨烯基纳米铀吸附材料研究
Pub Date : 2021-04-15 DOI: 10.30919/ESMM5F453
Hongjuan Liu, Yuanbing Mao
The growth of nuclear power generation and the necessity to acquire uranium reserves for energy security and pollution regulation for environmental protection put much emphasis on the removal and recovery of uranium from aqueous solutions. Adsorption has been proved to be a promising method for this purpose method because of its high adsorption efficiency, easy operation, low cost, reusability and availability of massive adsorbents. Among a wide variety of adsorbents, graphene oxide (GO) has demonstrated excellent adsorption potential for uranium uptake and recovery due to its unique 2D structure, high specific surface area and abundant oxygen-containing functional groups. Regarding the functional groups, it can make GO with high dispersion and hydrophilicity and participate in the complexation of uranium, leading to high adsorption efficiency for uranium. In this review, the research status and progress of GO-based nanomaterials for uranium adsorption are summarized. Their adsorption capacities, influencing factors, kinetics, isotherms and thermodynamics are compared and discussed. The microscopic mechanisms of uranium adsorption onto these GO-based nanomaterials are elaborated at molecular level by spectral analysis, surface complexation models, and theoretical calculations. Meanwhile, the challenges and research trends in the study of uranium adsorption by GO-based nanomaterials are pointed out. We believe that our focused review provides not only a summarizing reference on the current status of uranium removal and recovery by GObased nanomaterials, but also future directions for related follow-up research and practical applications.
核能发电的发展、能源安全需要获取铀储量以及环境保护污染管制的需要,都把重点放在了从水溶液中去除和回收铀。吸附法因其吸附效率高、操作简单、成本低、可重复使用和大量吸附剂的可获得性而被证明是一种很有前途的方法。在众多吸附剂中,氧化石墨烯(GO)由于其独特的二维结构、高比表面积和丰富的含氧官能团,在铀的吸收和回收方面表现出了良好的吸附潜力。官能团方面,能使氧化石墨烯具有高分散性和亲水性,参与铀的络合,对铀有较高的吸附效率。本文综述了氧化石墨烯基纳米铀吸附材料的研究现状和进展。比较和讨论了它们的吸附能力、影响因素、动力学、等温线和热力学。通过光谱分析、表面络合模型和理论计算,在分子水平上阐述了铀吸附在氧化石墨烯基纳米材料上的微观机制。同时指出了氧化石墨烯基纳米材料对铀的吸附研究面临的挑战和研究趋势。我们认为,本文的重点综述不仅为氧化石墨烯基纳米材料除铀回收的研究现状提供了总结参考,也为今后相关的后续研究和实际应用提供了方向。
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引用次数: 61
Machine Learning Regression Guided Thermoelectric Materials Discovery – A Review 机器学习回归引导的热电材料发现综述
Pub Date : 2021-04-10 DOI: 10.30919/ESMM5F451
Guangshuai Han, Yixuan Sun, Yining Feng, Guang Lin, Na Lu
Thermoelectric materials have increasingly been given attention recently due to their potential of being a solid-state solution in converting heat energy to electricity. Good performing thermoelectric materials are expected to have high electrical conductivity and low thermal conductivity which are usually positively correlated. This poses a challenge in finding suitable candidates. Designing thermoelectric materials often requires evaluating material properties in an iterative manner, which is experimentally and computationally expensive. Machine learning has been regarded as a promising tool to facilitate material design thanks to its fast inference time. In this paper, we summarize recent progress and present the entire workflow in machine learning applications to thermoelectric material discovery, with an emphasis on machine learning regression models and their evaluation.
热电材料由于具有将热能转化为电能的固态解决方案的潜力,近年来受到越来越多的关注。高性能的热电材料应具有高导电性和低导热性,两者通常呈正相关关系。这给寻找合适的候选人带来了挑战。设计热电材料通常需要以迭代的方式评估材料性能,这在实验和计算上都是昂贵的。机器学习由于其快速的推理时间而被认为是促进材料设计的有前途的工具。在本文中,我们总结了最近的进展,并介绍了机器学习应用于热电材料发现的整个工作流程,重点介绍了机器学习回归模型及其评估。
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引用次数: 20
The Weighted Values of Solar Evaporation’s Environment Factors Obtained by Machine Learning 基于机器学习的太阳蒸发环境因子加权值
Pub Date : 2021-03-16 DOI: 10.30919/ESMM5F436
Yunpeng Wang, Guilong Peng, S. Sharshir, A. W. Kandeal, Nuo Yang
Enhancing the efficiency of solar evaporation is important for solar stills. In this study, the weighted values of environment factors (descriptors) on the efficiency of solar evaporation are obtained by using a machine learning algorithm, random forest. To verify the advancement between random forest and mathematical data analysis, two traditional methods, pair wise plots and Pearson correlation analysis, are conducted for comparison. Experimental data are obtained from around 100 articles since 2014. The results indicated that traditional methods failed at obtaining reasonable weighted values, while random forest is competent. It is found that thermal design is the most significant descriptors to obtain a high efficiency. The lack of complete dataset is the main challenge for more in-depth and comprehensive analysis. This work may promote the studies on solar evaporation and solar stills.
提高太阳能蒸发效率是太阳能蒸馏器的重要组成部分。在本研究中,环境因子(描述符)对太阳能蒸发效率的加权值通过机器学习算法随机森林得到。为了验证随机森林与数学数据分析的先进性,我们采用了两种传统的方法——成对图和Pearson相关分析来进行比较。实验数据来自2014年以来的约100篇文章。结果表明,传统方法无法获得合理的权重值,而随机森林方法是可行的。研究发现,热设计是获得高效率的最重要的描述符。缺乏完整的数据集是进行更深入和全面分析的主要挑战。该工作对太阳能蒸发和太阳能蒸馏器的研究具有一定的推动作用。
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引用次数: 17
Compositional Engineering of Halide Perovskites 卤化物钙钛矿的组成工程
Pub Date : 2021-03-01 DOI: 10.30919/ESMM5F430
Qin-Yi Li
Nowadays, silicon-based photovoltaic (PV) panels that directly convert sunlight into electricity have been commercially available for both individual buildings and small-scale power plants. However, the production of crystalline silicon PV modules consumes a lot of energy and fossil fuels, thus the whole life cycle of silicon solar cells is not as green as you think. Therefore, researchers have been exploring low-cost and energy-efficient non-silicon-based PV technologies for decades, among which the halide perovskitebased PV quickly stood out and has attracted tremendous research efforts due to its simple solution-based fabrication and competitive power conversion efficiency (PCE). Pioneered by Prof. Tsutomu Miyasaka and colleagues from Toin University of Yokohama in Japan in 2009, the labscale halide perovskite PV device has witnessed a PCE enhancement from 3.8% to above 20%, which is comparable to silicon, during just one decade. Currently, the commercialization of halide perovskite solar cells is hindered by two profound issues. The first obstacle is the long-term instability under operational conditions involving atmospheric moisture, raised temperature, and real sunlight. For example, CH3NH3PbI3, a typical high-efficiency perovskite PV material, degrades easily at 120 °C. Second, the high-efficiency perovskites contain the toxic lead element, which can potentially harm the environment and human health and thus has been a major concern for commercialization. Many efforts have been devoted to addressing these issues. Especially, the compositional tuning of the perovskites, like the mixing of cations and anions, has led to remarkable improvements. At present, further research in the direction of compositional engineering is urgently desired to balance the stability, efficiency, and toxicity issues of perovskites. In this issue, we have two articles on halide perovskites with non-traditional compositions. Bhorde et al. incorporated Rb in Bi-based double perovskite and synthesized Rb2AgBiI6 perovskite thin films for the first time. This lead-free halide double perovskite showed a bandgap of about 1.98 eV and superior thermal stability at a temperature as high as 440 °C, which indicates promising applications in non-toxic and thermally-stable perovskite photovoltaics and optoelectronics. Jathar et al. report a facile synthesis method of an inorganic metal halide perovskite, CsPbBr3, which could help accelerate the synthesis of compositionally adjusted perovskites. Besides the perovskite research, this issue also collects articles on the compositional engineering of other important materials. The (Gd,Y)AG:Ce based phosphors have attracted much attention because of the excellent yellow light emission properties. Ma et al. partly substituted Al in (Gd,Y)AG:Ce by Ga or Mg, Si ions, and observed tunable color emission as the concentrations of the compositions changed. As for ceramic composites, Yang et al. added 0.3% content of graphene platelets to t
如今,直接将阳光转化为电能的硅基光伏板已经在商业上用于个人建筑和小型发电厂。然而,晶体硅光伏组件的生产消耗了大量的能源和化石燃料,因此硅太阳能电池的整个生命周期并不像你想象的那样绿色。因此,几十年来,研究人员一直在探索低成本、高能效的非硅基光伏技术,其中卤化物钙钛矿基光伏以其简单的基于解决方案的制造和具有竞争力的功率转换效率(PCE)迅速脱颖而出,吸引了大量的研究工作。2009年,日本横滨Toin大学的Tsutomu Miyasaka教授及其同事率先开发了labscale卤化物钙钛矿光伏设备,在短短十年内,PCE从3.8%提高到20%以上,与硅相当。目前,卤化物钙钛矿太阳能电池的商业化受到两个深刻问题的阻碍。第一个障碍是在操作条件下的长期不稳定性,包括大气湿度、升高的温度和真实的阳光。例如,CH3NH3PbI3是一种典型的高效钙钛矿光伏材料,在120°C下容易降解。其次,高效钙钛矿含有有毒的铅元素,可能对环境和人类健康造成潜在危害,因此一直是商业化的主要问题。为解决这些问题作出了许多努力。特别是,钙钛矿的成分调整,如阳离子和阴离子的混合,导致了显着的改进。目前,迫切需要在复合工程方向上进一步研究钙钛矿的稳定性、效率和毒性问题。在这期中,我们有两篇关于非传统成分卤化物钙钛矿的文章。Bhorde等人将Rb掺入bi基双钙钛矿中,首次合成了Rb2AgBiI6钙钛矿薄膜。该无铅卤化物双钙钛矿的带隙约为1.98 eV,在高达440℃的温度下具有优异的热稳定性,在无毒、热稳定的钙钛矿光伏和光电子领域具有广阔的应用前景。Jathar等人报道了一种无机金属卤化物钙钛矿CsPbBr3的简便合成方法,有助于加速成分调整钙钛矿的合成。除了钙钛矿的研究外,本刊还收录了其他重要材料的组成工程方面的文章。(Gd,Y)AG:Ce基荧光粉因其优异的黄光发射性能而受到广泛关注。Ma等人用Ga或Mg、Si离子部分取代了(Gd,Y)AG:Ce中的Al,并观察到随着成分浓度的变化可调谐的颜色发射。陶瓷复合材料方面,Yang等人在Si3N4/SiC陶瓷中加入了0.3%的石墨烯薄片。由于石墨烯添加剂引起的裂纹偏转,陶瓷的断裂强度提高了35%。这些通过调整成分来控制材料性能的持续努力见证了材料研究史上的巨大成功。在未来,加速发现优质材料将需要开发更快的合成方法,高通量特性表征,以及机器学习和人工智能的结合。
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引用次数: 4
期刊
ES Materials & Manufacturing
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