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Advancing materials science through next-generation machine learning 通过新一代机器学习推动材料科学发展
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-04-03 DOI: 10.1016/j.cossms.2024.101157
Rohit Unni , Mingyuan Zhou , Peter R. Wiecha , Yuebing Zheng

For over a decade, machine learning (ML) models have been making strides in computer vision and natural language processing (NLP), demonstrating high proficiency in specialized tasks. The emergence of large-scale language and generative image models, such as ChatGPT and Stable Diffusion, has significantly broadened the accessibility and application scope of these technologies. Traditional predictive models are typically constrained to mapping input data to numerical values or predefined categories, limiting their usefulness beyond their designated tasks. In contrast, contemporary models employ representation learning and generative modeling, enabling them to extract and encode key insights from a wide variety of data sources and decode them to create novel responses for desired goals. They can interpret queries phrased in natural language to deduce the intended output. In parallel, the application of ML techniques in materials science has advanced considerably, particularly in areas like inverse design, material prediction, and atomic modeling. Despite these advancements, the current models are overly specialized, hindering their potential to supplant established industrial processes. Materials science, therefore, necessitates the creation of a comprehensive, versatile model capable of interpreting human-readable inputs, intuiting a wide range of possible search directions, and delivering precise solutions. To realize such a model, the field must adopt cutting-edge representation, generative, and foundation model techniques tailored to materials science. A pivotal component in this endeavor is the establishment of an extensive, centralized dataset encompassing a broad spectrum of research topics. This dataset could be assembled by crowdsourcing global research contributions and developing models to extract data from existing literature and represent them in a homogenous format. A massive dataset can be used to train a central model that learns the underlying physics of the target areas, which can then be connected to a variety of specialized downstream tasks. Ultimately, the envisioned model would empower users to intuitively pose queries for a wide array of desired outcomes. It would facilitate the search for existing data that closely matches the sought-after solutions and leverage its understanding of physics and material-behavior relationships to innovate new solutions when pre-existing ones fall short.

十多年来,机器学习(ML)模型在计算机视觉和自然语言处理(NLP)领域取得了长足的进步,在专业任务中表现出了很高的能力。ChatGPT 和稳定扩散等大规模语言和生成图像模型的出现,大大拓宽了这些技术的可访问性和应用范围。传统的预测模型通常受限于将输入数据映射到数值或预定义的类别,从而限制了其在指定任务之外的实用性。相比之下,现代模型采用了表征学习和生成建模技术,使其能够从各种数据源中提取和编码关键见解,并对其进行解码,从而为所需目标创建新颖的响应。它们可以解释以自然语言提出的查询,从而推导出预期的输出结果。与此同时,ML 技术在材料科学中的应用也取得了长足的进步,尤其是在反向设计、材料预测和原子建模等领域。尽管取得了这些进步,但目前的模型过于专业化,阻碍了其取代既定工业流程的潜力。因此,材料科学需要创建一个全面、通用的模型,能够解释人类可读的输入,直觉一系列可能的搜索方向,并提供精确的解决方案。要实现这样一个模型,该领域必须采用最先进的表示、生成和基础模型技术,为材料科学量身定制。这项工作的一个关键组成部分是建立一个广泛的、集中化的数据集,涵盖各种研究课题。该数据集可通过众包全球研究成果和开发模型来收集,以便从现有文献中提取数据并以统一格式表示出来。海量数据集可用于训练一个中央模型,该模型可学习目标领域的基础物理知识,然后将其连接到各种专门的下游任务。最终,设想中的模型将使用户能够直观地对各种预期结果进行查询。它将为搜索与所需解决方案密切匹配的现有数据提供便利,并利用其对物理学和材料行为关系的理解,在现有解决方案不足时创新出新的解决方案。
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引用次数: 0
Advancements in fluorescence lifetime imaging microscopy Instrumentation: Towards high speed and 3D 荧光寿命成像显微镜仪器的进步:实现高速和三维
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-03-18 DOI: 10.1016/j.cossms.2024.101147
Jongchan Park, Liang Gao

Fluorescence lifetime imaging microscopy (FLIM) is a powerful imaging tool offering molecular specific insights into samples through the measurement of fluorescence decay time, with promising applications in diverse research fields. However, to acquire two-dimensional lifetime images, conventional FLIM relies on extensive scanning in both the spatial and temporal domain, resulting in much slower acquisition rates compared to intensity-based approaches. This problem is further magnified in three-dimensional imaging, as it necessitates additional scanning along the depth axis. Recent advancements have aimed to enhance the speed and three-dimensional imaging capabilities of FLIM. This review explores the progress made in addressing these challenges and discusses potential directions for future developments in FLIM instrumentation.

荧光寿命成像显微镜(FLIM)是一种功能强大的成像工具,可通过测量荧光衰减时间深入了解样品的分子特异性,在多个研究领域有着广阔的应用前景。然而,要获取二维荧光寿命图像,传统的 FLIM 需要在空间域和时间域进行大量扫描,与基于强度的方法相比,获取速度要慢得多。在三维成像中,这一问题被进一步放大,因为它需要沿深度轴进行额外的扫描。最近的进步旨在提高 FLIM 的速度和三维成像能力。本综述探讨了在应对这些挑战方面取得的进展,并讨论了 FLIM 仪器未来发展的潜在方向。
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引用次数: 0
Challenges and opportunities in searching for Rashba-Dresselhaus materials for efficient spin-charge interconversion at room temperature 寻找用于室温下高效自旋电荷互转的拉什巴-德雷斯豪斯材料的挑战与机遇
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-03-01 DOI: 10.1016/j.cossms.2024.101145
Zixu Wang , Zhizhong Chen , Rui Xu , Hanyu Zhu , Ravishankar Sundararaman , Jian Shi

Spintronic logic devices require efficient spin-charge interconversion: converting charge current to spin current and spin current to charge current. In spin–orbit materials that are regarded as the most promising candidate for spintronic logic devices, one mechanism that is responsible for spin-charge interconversion is Edelstein and inverse Edelstein effects based on spin-momentum locking in materials with Rashba-type spin–orbit coupling. Over last decade, there has been rapid progresses for increasing interconversion efficiencies due to the Edelstein effect in a few Rashba-Dresselhaus materials and topological insulators, making Rashba spin-momentum locking a promising technological solution for spin–orbit logic devices. However, despite the rapid progress that leads to high spin-charge interconversion efficiency at cryogenic temperatures, the room-temperature efficiency needed for technological applications is still low. This paper presents our understanding on the challenges and opportunities in searching for Rashba-Dresselhaus materials for efficient spin-charge interconversion at room temperature by focusing on materials properties such as Rashba coefficients, momentum relaxation times, spin-momentum locking relations and electrical conductivities.

自旋电子逻辑器件需要高效的自旋电荷相互转换:将电荷电流转换为自旋电流,将自旋电流转换为电荷电流。自旋轨道材料被认为是最有希望实现自旋电子逻辑器件的候选材料,其自旋电荷相互转换的机制之一是基于具有拉什巴型自旋轨道耦合的材料中自旋动量锁定的埃德尔斯坦效应和逆埃德尔斯坦效应。在过去十年中,由于一些拉什巴-德雷斯豪斯材料和拓扑绝缘体中的埃德尔斯坦效应,在提高相互转换效率方面取得了快速进展,使拉什巴自旋动量锁定成为自旋轨道逻辑器件的一种有前途的技术解决方案。然而,尽管在低温下实现高自旋电荷相互转换效率的进展很快,但技术应用所需的室温效率仍然很低。本文通过对材料特性(如拉什巴系数、动量弛豫时间、自旋-动量锁定关系和电导率)的研究,介绍了我们在寻找用于室温下高效自旋-电荷互转的拉什巴-德雷斯豪斯材料方面所面临的挑战和机遇。
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引用次数: 0
Review on thermal transport and lattice dynamics of high-entropy alloys containing Ni 含镍高熵合金的热传输和晶格动力学综述
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-03-01 DOI: 10.1016/j.cossms.2024.101146
Byungjun Kang , Seunghwan Lee , Wonsik Lee , Kook Noh Yoon , Eun Soo Park , Hyejin Jang

High-entropy alloys (HEAs) including Ni and other 3d transition metals present a unique class of materials characterized by single phase solid solutions in face-centered cubic structure with complicated chemical disorder, in terms of atomic size, mass, and force constants. While they are renowned for excellent mechanical properties in extreme environment, their thermal transport properties are underexplored, despite the importance in relevant applications. This article comprehensively reviews the experimental and theoretical research on thermal transport and lattice dynamics in Ni-based alloys focusing on HEAs, along with fundamental theories for electron and phonon thermal conductivity in metals and alloys. The influence of the disorders is discussed for Ni-based alloys, from binary to quinary, which particularly reveals the importance of the interatomic force constant disorder. Future research is expected to further advance the understanding of interactions between electrons and phonons and microscopic mechanisms of phonon transport, as well as methodologies for extreme environment.

包括镍和其他三维过渡金属在内的高熵合金(HEAs)是一类独特的材料,其特点是面心立方结构的单相固溶体,在原子尺寸、质量和力常数方面具有复杂的化学无序性。虽然它们在极端环境中具有优异的机械性能,但其热传输性能却未得到充分探索,尽管它们在相关应用中非常重要。本文全面回顾了以 HEAs 为重点的镍基合金热传输和晶格动力学的实验和理论研究,以及金属和合金中电子和声子热传导的基本理论。研究讨论了从二元到四元镍基合金的失调影响,尤其揭示了原子力常数失调的重要性。未来的研究有望进一步推动对电子和声子之间的相互作用、声子传输的微观机制以及极端环境方法的理解。
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引用次数: 0
The optimal dimensions of hexagonal-boron nitride nanosheets as thermally conductive fillers: The thinner the better? 六方氮化硼纳米片作为导热填料的最佳尺寸:越薄越好?
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-02-22 DOI: 10.1016/j.cossms.2024.101143
Kimiyasu Sato, Yusuke Imai

Layered solid particles such as hexagonal boron nitride (h-BN) are widely used as thermally conductive fillers in polymer composites. Exfoliated sheets of the layered particles (nanosheets) have been considered a significant asset to enhance thermal conductivity of the composites. Theoretical and experimental studies have reported that maximally exfoliated h-BN nanosheets (BNNS) would possess superior thermal conductivity. Accordingly, considerable efforts have been devoted to development of the single- or few-layered BNNS as thermally conductive fillers. As for thermal conductivity, however, the nanosheet fillers cannot be free from several drawbacks. Taking h-BN as an example, we discuss if the thinner nanosheets are always superior solid fillers. Based on significant preceding papers in the related disciplines, positive and negative factors of the thermally conductive nanosheets are examined in the short review. Contrary to common belief, 10 layers BNNS or slightly thicker ones were found to be the most valuable as thermally conductive fillers. Since the methodology presented here avails for other layered solid particles, it would advance the technological field of the functional composite materials. More broadly, in the present paper, we attempted to bridge the huge gap between knowledge about nano-sized materials and functional advancement of practically utilized materials.

六方氮化硼(h-BN)等层状固体颗粒被广泛用作聚合物复合材料中的导热填料。层状颗粒的剥离片(纳米片)被认为是提高复合材料导热性的重要因素。理论和实验研究表明,最大程度剥离的 h-BN 纳米片(BNNS)具有卓越的导热性。因此,人们致力于开发单层或少层 BNNS 作为导热填料。然而,就导热性而言,纳米片状填料不可能没有几个缺点。以 h-BN 为例,我们将讨论更薄的纳米片是否总是更好的固体填料。在相关学科的重要前沿论文的基础上,我们对导热纳米片的积极因素和消极因素进行了研究。与一般看法相反,10 层 BNNS 或稍厚的 BNNS 被认为是最有价值的导热填料。由于本文介绍的方法适用于其他层状固体颗粒,因此将推动功能复合材料技术领域的发展。更广泛地说,在本文中,我们试图弥合纳米级材料知识与实际应用材料功能进步之间的巨大差距。
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引用次数: 0
Mapping information and light: Trends of AI-enabled metaphotonics 映射信息与光:人工智能元光子学的发展趋势
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-02-21 DOI: 10.1016/j.cossms.2024.101144
Seokho Lee , Cherry Park , Junsuk Rho

A dynamic convergence between metaphotonics and artificial intelligence (AI) is underway. In this review, AI is conceptualized as a tool for mapping input and output data. From this perspective, an analysis is conducted on how input and output data are set, aiming to discern the following three key trends in the utilization of AI within the field of metaphotonics. 1. The advancement of forward modeling and inverse design, utilizing AI for mapping metaphotonic device design and the corresponding optical properties. 2. Optical neural networks (ONNs), an emerging field that implements AI using metaphotonics by processing information within electromagnetic waves. 3. The field of metasensors, employing metamaterials to encode optical information for measurement and processing using AI to demonstrate high performance sensing. We round up the review with our perspectives on AI and metaphotonics research and discuss the future trends, challenges, and developments.

形而上学与人工智能(AI)之间的动态融合正在进行之中。在本综述中,人工智能被概念化为一种映射输入和输出数据的工具。从这个角度出发,我们对输入和输出数据的设置方式进行了分析,旨在发现人工智能在形而上学领域应用的以下三个主要趋势。1.正向建模和反向设计的进步,利用人工智能绘制元光子器件设计和相应的光学特性。2.光神经网络(ONNs),这是一个新兴领域,通过处理电磁波中的信息,利用元光子学实现人工智能。3.超传感器领域,利用超材料对光学信息进行编码,以便利用人工智能进行测量和处理,从而实现高性能传感。最后,我们将对人工智能和元光子学研究进行总结,并讨论未来的趋势、挑战和发展。
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引用次数: 0
Intrinsically stretchable sensory-neuromorphic system for sign language translation 用于手语翻译的本征可拉伸感知超构系统
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-02-13 DOI: 10.1016/j.cossms.2024.101142
Jiyong Yoon , Jaehyon Kim , Hyunjin Jung , Jeong-Ick Cho , Jin-Hong Park , Mikyung Shin , In Soo Kim , Joohoon Kang , Donghee Son

Soft wearable strain sensors with mechanically invisible interactions with skin tissue have enabled precise diagnosis and effective treatment of neurological movement disorders in a closed-loop manner that quantitatively measures motion-related strains without noise intervention and provides feedback information. Because of the immediate interpretation from motion-driven sign language to general conversation, such on-skin strain sensors have recently been considered promising candidates for facilitating communication either within deaf and hard-of-hearing communities or among people with disabilities. Despite advances in soft strain sensors, the lack of intrinsically stretchable neuromorphic modules that mimic biological synapses and efficiently perform neural computation and dynamics has resulted in inaccurate translation of sign language. In this study, we present an intrinsically stretchable organic electrochemical transistor (is-OECT) synapse integrated with crack-based strain sensors conformally mounted onto fingers to implement an interactive sensory-neuromorphic system (iSNS) capable of overcoming auditory impediments. The is-OECT synapse in the iSNS shows stable electrical performance (a large number of states (∼100 states) and a linear weight update) in the skin deformation range (approximately 30%). Based on pre-trained data gathered from on-finger strain-sensing information, the iSNS wirelessly translates sign language while maintaining high accuracy.

柔软的可穿戴应变传感器与皮肤组织之间具有机械上不可见的相互作用,能够以闭环方式对神经运动障碍进行精确诊断和有效治疗,这种闭环方式能够在没有噪音干扰的情况下定量测量与运动相关的应变,并提供反馈信息。由于这种皮肤上的应变传感器可以立即从运动驱动的手语转换为普通对话,因此最近被认为是促进聋人和重听人社区或残疾人之间交流的有前途的候选产品。尽管软应变传感器取得了进步,但由于缺乏模仿生物突触并有效执行神经计算和动态的内在可伸展神经形态模块,导致手语翻译不准确。在这项研究中,我们展示了一种集成了裂纹应变传感器的本征可伸缩有机电化学晶体管(is-OECT)突触,它被保形地安装在手指上,以实现能够克服听觉障碍的交互式感知神经形态系统(iSNS)。iSNS 中的 is-OECT 突触在皮肤变形范围内(约 30%)显示出稳定的电气性能(大量状态(∼100 个状态)和线性权重更新)。基于从手指应变传感信息中收集的预训练数据,iSNS 可以无线翻译手语,同时保持较高的准确性。
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引用次数: 0
Footwear for piezoelectric energy harvesting: A comprehensive review on prototypes development, applications and future prospects 用于压电能量收集的鞋类:关于原型开发、应用和未来前景的全面综述
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2024-01-08 DOI: 10.1016/j.cossms.2023.101134
Gurpreet Singh , Moolchand Sharma , Raj Kiran , Saptarshi Karmakar , Rahul Vaish

The extreme consumption of non-renewable energy sources poses serious concerns of environment pollution and energy crisis across the globe, which stimulate the research on exploration of alternative energy technologies capable of harvesting available energy in the ambient environment. Mechanical energy is ubiquitously available in the ambient environment, which can be converted into electrical energy using piezoelectric energy harvesters (PEH) based on piezoelectric effect. PEH have evolved as a non-conventional, feasible and clean solution to meet energy requirement worldwide and played an important role in powering of several portable electronic devices, wireless sensor nodes, and medical implants. PEH enables self-powered functioning of devices along with a longer lifespan. The merits of this technology lies in its easy implementation, miniaturization, and high energy conversion efficiency. The utilization of waste mechanical energy available from the human body (e.g., natural movements of humans) in piezoelectric energy harvesters is one of the prime interests of researchers. The footwear equipped with piezoelectric material is one such novel innovation in the area of piezoelectric energy harvesting which utilizes the vibration generated during human body movements, thereby converting direct mechanical impacts into useful energy. This review article starts with providing the basic fundamental information on piezoelectric effect, piezoelectric materials and piezoelectric energy harvesting technology. The prime objective of this article is to provide the comprehensive review of recent developments made in designing footwear prototypes for piezoelectric energy harvesting and their emerging applications. Interestingly, this review also discusses the important patented technologies based on piezoelectric footwear energy harvesting. At last, this review discusses the merits and limitations of available footwear prototypes for piezoelectric energy-harvesting and provides the new directions for researchers in this innovative area of energy harvesting.

不可再生能源的极度消耗引发了全球对环境污染和能源危机的严重关切,从而激发了对能够收集周围环境中可用能量的替代能源技术的研究探索。机械能在周围环境中随处可见,利用基于压电效应的压电能量收集器(PEH)可将机械能转化为电能。压电能量收集器已发展成为满足全球能源需求的一种非常规、可行和清洁的解决方案,在为一些便携式电子设备、无线传感器节点和医疗植入物供电方面发挥了重要作用。PEH 可使设备自供电并延长使用寿命。该技术的优点在于易于实施、微型化和高能量转换效率。在压电能量收集器中利用人体的废机械能(如人类的自然运动)是研究人员的主要兴趣之一。装有压电材料的鞋类就是压电能量收集领域的一项创新,它利用人体运动时产生的振动,从而将直接的机械冲击转化为有用的能量。这篇综述文章首先提供了有关压电效应、压电材料和压电能量采集技术的基本信息。本文的主要目的是全面回顾压电能量收集鞋类原型设计及其新兴应用的最新发展。有趣的是,本综述还讨论了基于压电鞋类能量采集的重要专利技术。最后,本综述讨论了现有压电能量收集鞋类原型的优点和局限性,并为研究人员在这一创新的能量收集领域提供了新的方向。
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引用次数: 0
Recent progress in analysis of strain-induced phenomena in irradiated metallic materials and advanced alloys using SEM-EBSD in-situ tensile testing 利用 SEM-EBSD 原位拉伸试验分析辐照金属材料和先进合金应变诱导现象的最新进展
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2023-12-22 DOI: 10.1016/j.cossms.2023.101132
M.N. Gussev , D.A. McClintock , T.S. Byun , T.G. Lach

In-situ mechanical testing in a scanning electron microscope (SEM) equipped with an electron backscatter diffraction (EBSD) system has quickly gained popularity, particularly because of its rich experimental outcomes. In this work, the advantages and challenges of this approach are systemized and critically discussed in relation to testing irradiated metallic materials and novel materials in development. Key observations and experimental results are evaluated for irradiated austenitic stainless steels, an additively manufactured (AM) 316 stainless steel, and a modern accident-tolerant FeCrAl alloy. Various deformation mechanisms are discussed using experimental EBSD datasets, including dislocation channeling in irradiated alloys, strain localization, lattice rotation, texture development, twinning, phase instability, and microfracture events. Several rare strain-induced phenomena are described, such as grain boundary dissolution in FeCrAl alloy and twinning boundary migration in AM 316 stainless steel. These results demonstrate the advantages and capability of EBSD-assisted experiments to inform assessment and understanding of the complexity of deformation processes at different microstructure scales. Some challenges and impediments associated with this approach are also discussed, along with recommendations for future research advancements.

配备电子反向散射衍射(EBSD)系统的扫描电子显微镜(SEM)原位机械测试因其丰富的实验成果而迅速普及。在这项工作中,针对辐照金属材料和正在开发的新型材料的测试,对这种方法的优势和挑战进行了系统化和批判性的讨论。对辐照奥氏体不锈钢、添加剂制造(AM)316 不锈钢和现代事故耐受铁铬铝合金的主要观察结果和实验结果进行了评估。利用 EBSD 实验数据集讨论了各种变形机制,包括辐照合金中的位错通道、应变定位、晶格旋转、纹理发展、孪晶、相不稳定性和微裂纹事件。还描述了几种罕见的应变诱导现象,如 FeCrAl 合金中的晶界溶解和 AM 316 不锈钢中的孪晶边界迁移。这些结果表明了 EBSD 辅助实验在评估和理解不同微结构尺度变形过程复杂性方面的优势和能力。此外,还讨论了与这种方法相关的一些挑战和障碍,以及对未来研究进展的建议。
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引用次数: 0
Machine learning models in phononic metamaterials 声波超材料中的机器学习模型
IF 11 2区 材料科学 Q1 Materials Science Pub Date : 2023-12-19 DOI: 10.1016/j.cossms.2023.101133
Chen-Xu Liu , Gui-Lan Yu , Zhanli Liu

Machine learning opens up a new avenue for advancing the development of phononic crystals and elastic metamaterials. Numerous learning models have been employed and developed to address various challenges in the field of phononic metamaterials. Here, we provide an overview of mainstream machine learning models applied to phononic metamaterials, discuss their capabilities as well as limitations, and explore potential directions for future research.

机器学习为推动声波晶体和弹性超材料的发展开辟了一条新途径。为应对声波超材料领域的各种挑战,人们采用并开发了大量学习模型。在此,我们概述了应用于声波超材料的主流机器学习模型,讨论了它们的能力和局限性,并探讨了未来研究的潜在方向。
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引用次数: 0
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