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Machine learning for inverse design of acoustic and elastic metamaterials 声学和弹性超材料反设计的机器学习
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-03-01 DOI: 10.1016/j.cossms.2025.101218
Krupali Donda , Pankit Brahmkhatri , Yifan Zhu , Bishwajit Dey , Viacheslav Slesarenko
Recent rapid developments in machine learning (ML) models have revolutionized the generation of images and texts. Simultaneously, generative models are beginning to permeate other fields, where they are being applied to the effective design of various structures. In the field of metamaterials, in particular, machine learning has enabled the creation of sophisticated architectures with unconventional behavior and unique properties. In this article, we review recent advancements in the ML-driven design of a particular class of artificial materials — phononic metamaterials — that are capable of programming the propagation of acoustic and elastic waves. This review includes an in-depth discussion of the challenges and future prospects, aiming to inspire the phononic community to advance this research field collectively. We hope this article will help readers understand the recent developments in generative design and build a solid foundation for addressing specific research problems that could benefit from the application of machine learning models.
最近机器学习(ML)模型的快速发展彻底改变了图像和文本的生成。同时,生成模型也开始渗透到其他领域,应用于各种结构的有效设计。特别是在超材料领域,机器学习已经能够创造出具有非常规行为和独特属性的复杂架构。在这篇文章中,我们回顾了机器学习驱动设计的一种特殊人工材料的最新进展-声子超材料-能够编程声波和弹性波的传播。本文对声谱学研究面临的挑战和未来的发展前景进行了深入的讨论,旨在激励声谱学界共同推进这一研究领域的发展。我们希望这篇文章能够帮助读者理解生成设计的最新发展,并为解决具体的研究问题奠定坚实的基础,这些问题可以从机器学习模型的应用中受益。
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引用次数: 0
Recent advances in understanding iron/steel corrosion: Mechanistic insights from molecular simulations 理解钢铁腐蚀的最新进展:来自分子模拟的机制见解
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-02-26 DOI: 10.1016/j.cossms.2025.101216
Lakshitha Jasin Arachchige , Chunqing Li , Feng Wang
Steel structures form the backbone of modern infrastructure, providing strength and durability to buildings, bridges, and other critical constructions. However, iron/steel corrosion is a prevalent issue leading to significant maintenance costs and safety concerns across various industries. Understanding and inhibiting iron/steel corrosion is vital to ensuring the sustainability of these industries. Capturing atomistic scale corrosion mechanisms and interactions using traditional experimental methods is challenging. Recent advances in computational materials chemistry, particularly density functional theory (DFT) and molecular dynamics (MD) simulations have significantly enhanced our understanding of the corrosion mechanism. This review focuses on the latest progresses using DFT and MD simulations to investigate iron/steel corrosion at the atomistic level. We discuss how these methods are employed to understand the fundamental process of oxidation, passivation and depassivation mechanisms, and the role of aggressive agents so that more effective corrosion prevention methods can be developed. This review aims to provide a comprehensive literature study on iron/steel corrosion mechanisms using computational tools and their contribution in understanding and prevention of corrosion.
钢结构是现代基础设施的支柱,为建筑物、桥梁和其他关键建筑提供强度和耐久性。然而,钢铁腐蚀是一个普遍存在的问题,导致许多行业的维护成本和安全问题。了解和抑制钢铁腐蚀对确保这些行业的可持续性至关重要。利用传统的实验方法捕捉原子尺度的腐蚀机制和相互作用是具有挑战性的。计算材料化学的最新进展,特别是密度泛函理论(DFT)和分子动力学(MD)模拟,极大地增强了我们对腐蚀机理的理解。本文综述了利用DFT和MD模拟在原子水平上研究钢铁腐蚀的最新进展。我们讨论了如何使用这些方法来了解氧化,钝化和脱钝化机制的基本过程,以及侵蚀剂的作用,以便开发更有效的防腐蚀方法。本文综述了利用计算工具对钢铁腐蚀机理的综合文献研究,以及它们在理解和预防腐蚀方面的贡献。
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引用次数: 0
A practical guide to machine learning interatomic potentials – Status and future 机器学习原子间势的实用指南——现状与未来
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-02-26 DOI: 10.1016/j.cossms.2025.101214
Ryan Jacobs , Dane Morgan , Siamak Attarian , Jun Meng , Chen Shen , Zhenghao Wu , Clare Yijia Xie , Julia H. Yang , Nongnuch Artrith , Ben Blaiszik , Gerbrand Ceder , Kamal Choudhary , Gabor Csanyi , Ekin Dogus Cubuk , Bowen Deng , Ralf Drautz , Xiang Fu , Jonathan Godwin , Vasant Honavar , Olexandr Isayev , Boris Kozinsky
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is to help such researchers by serving as a practical, accessible guide to the state-of-the-art in MLIPs. This review paper covers a broad range of topics related to MLIPs, including (i) central aspects of how and why MLIPs are enablers of many exciting advancements in molecular modeling, (ii) the main underpinnings of different types of MLIPs, including their basic structure and formalism, (iii) the potentially transformative impact of universal MLIPs for both organic and inorganic systems, including an overview of the most recent advances, capabilities, downsides, and potential applications of this nascent class of MLIPs, (iv) a practical guide for estimating and understanding the execution speed of MLIPs, including guidance for users based on hardware availability, type of MLIP used, and prospective simulation size and time, (v) a manual for what MLIP a user should choose for a given application by considering hardware resources, speed requirements, energy and force accuracy requirements, as well as guidance for choosing pre-trained potentials or fitting a new potential from scratch, (vi) discussion around MLIP infrastructure, including sources of training data, pre-trained potentials, and hardware resources for training, (vii) summary of some key limitations of present MLIPs and current approaches to mitigate such limitations, including methods of including long-range interactions, handling magnetic systems, and treatment of excited states, and finally (viii) we finish with some more speculative thoughts on what the future holds for the development and application of MLIPs over the next 3–10+ years.
机器学习原子间势(MLIPs)的快速发展和大量文献使得那些不是专家但希望使用这些工具的研究人员很难知道如何进行。这篇综述的精神是帮助这样的研究人员,作为一个实用的,可访问的指导,在MLIPs的最新技术。这篇综述论文涵盖了与mlip相关的广泛主题,包括(i) mlip如何以及为什么是分子建模中许多令人兴奋的进步的推动者的核心方面,(ii)不同类型mlip的主要基础,包括它们的基本结构和形式,(iii)通用mlip对有机和无机系统的潜在变革影响,包括对最新进展、能力、缺点的概述。以及这类新兴MLIP的潜在应用,(iv)估计和理解MLIP执行速度的实用指南,包括基于硬件可用性,所使用的MLIP类型以及预期的模拟大小和时间的用户指南,(v)用户应该通过考虑硬件资源,速度要求,能量和力精度要求为给定应用选择MLIP的手册;(vi)围绕MLIP基础设施的讨论,包括训练数据来源、预训练电位和用于训练的硬件资源;(vii)总结当前MLIP的一些关键局限性和当前缓解这些局限性的方法,包括远程相互作用、处理磁系统和处理激发态的方法;最后,我们对mlip在未来3-10年的发展和应用进行了一些推测性的思考。
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引用次数: 0
Exploring photosensitive nanomaterials and optoelectronic synapses for neuromorphic artificial vision 探索用于神经形态人工视觉的光敏纳米材料和光电子突触
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-02-07 DOI: 10.1016/j.cossms.2025.101215
Hyun-Haeng Lee , Jun-Seok Ro , Kwan-Nyeong Kim , Hea-Lim Park , Tae-Woo Lee
Artificial vision systems will be essential in intelligent machine-vision applications such as autonomous vehicles, bionic eyes, and humanoid robot eyes. However, conventional digital electronics in these systems face limitations in system complexity, processing speed, and energy consumption. These challenges have been addressed by biomimetic approaches utilizing optoelectronic synapses inspired by the biological synapses in the eye. Nanomaterials can confine photogenerated charge carriers within nano-sized regions, and thus offer significant potential for optoelectronic synapses to perform in-sensor image-processing tasks, such as classifying static multicolor images and detecting dynamic object movements. We introduce recent developments in optoelectronic synapses, focusing on use of photosensitive nanomaterials. We also explore applications of these synapses in recognizing static and dynamic optical information. Finally, we suggest future directions for research on optoelectronic synapses to implement neuromorphic artificial vision.
人工视觉系统在自动驾驶汽车、仿生眼和类人机器人眼等智能机器视觉应用中至关重要。然而,传统的数字电子在这些系统中面临着系统复杂性、处理速度和能耗的限制。这些挑战已经通过仿生方法解决,利用受眼睛生物突触启发的光电突触。纳米材料可以将光产生的电荷载流子限制在纳米尺寸的区域内,因此为光电突触执行传感器内图像处理任务提供了巨大的潜力,例如对静态多色图像进行分类和检测动态物体运动。我们介绍了光电突触的最新进展,重点是光敏纳米材料的使用。我们还探讨了这些突触在识别静态和动态光学信息中的应用。最后,提出了利用光电突触实现神经形态人工视觉的未来研究方向。
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引用次数: 0
Conductive Hydrogels: Bioelectronics and Environmental Applications 导电水凝胶:生物电子学和环境应用
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-01-01 DOI: 10.1016/j.cossms.2024.101213
Seyedeh-Arefeh Safavi-Mirmahalleh , Mohsen Khodadadi Yazdi , Mohammad Reza Saeb , Mehdi Salami-Kalajahi
Flexible multimodal sensors have garnered continued attention due to their tunable structural performance and sensitivity to electric signals, adaptability to various environments, and outstanding mechanical properties. However, the limited self-healing capabilities, degradation, and reversible self-adhesion of sensors made from rubbers, elastomers, and other polymers have hindered their widespread application. Flexible sensors based on hydrogels, which offer exceptional stretchability, flexibility, and biocompatibility, could provide a solution. However, their reliance on external energy sources limits their potential. Thus, efforts have been made to develop conductive hydrogels by incorporating functional groups, additives, or nanofillers into the hydrogel network, which has led to multifunctional wearable sensing capabilities. This review discusses recent advancements in the use of hydrogels in self-powered sensors, including strain/pressure sensors, electronic skin sensors, pressure/strain sensors, temperature monitoring and humidity monitoring applications. Moreover, it focuses on the mechanisms of energy conversion in self-powered sensors. It also provides a concise overview of the various synthesis methods used in developing conductive hydrogels. The current review also outlines the present challenges, besides suggesting potential pathways ahead for future advancement.
柔性多模态传感器由于其可调的结构性能和对电信号的敏感性,对各种环境的适应性以及出色的机械性能而受到持续关注。然而,由橡胶、弹性体和其他聚合物制成的传感器有限的自修复能力、降解和可逆的自粘附性阻碍了它们的广泛应用。基于水凝胶的柔性传感器可以提供一种解决方案,它具有出色的可拉伸性、灵活性和生物相容性。然而,它们对外部能源的依赖限制了它们的潜力。因此,人们努力通过在水凝胶网络中加入官能团、添加剂或纳米填料来开发导电水凝胶,从而实现多功能可穿戴传感功能。本文综述了近年来水凝胶在自供电传感器中的应用进展,包括应变/压力传感器、电子皮肤传感器、压力/应变传感器、温度监测和湿度监测应用。此外,重点研究了自供电传感器的能量转换机制。它还提供了用于开发导电水凝胶的各种合成方法的简要概述。当前的审查还概述了当前的挑战,并提出了未来发展的潜在途径。
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引用次数: 0
Optimisation and material considerations of piezoelectric implants for cardiac applications 心脏应用压电植入物的优化和材料考虑
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-01-01 DOI: 10.1016/j.cossms.2024.101211
Yuan Wang, Matthew S. Dargusch
The capacity of piezoelectric materials for mechanoelectrical transduction has led to a variety of piezoelectric cardiac implants that could revolutionise cardiac-related healthcare delivery. To advance their clinical translation, critical factors including energy output, biocompatibility, biodegradability/durability, and flexibility need to be collectively assessed to ensure successful medical implantation. This review aims to systematically discuss these critical factors, providing insights into corresponding progress and covering relevant mechanisms and strategies in a clinical setting. The concept of additive-free output optimisation has been proposed which focuses on enhancing piezoelectric output based on existing material systems so that biosafety risks and the time-consuming examination processes induced by introducing additional components can be minimised. Critical discussions regarding the biocompatibility and biodegradability of piezoelectric implants were subsequently conducted. This involved reviewing the biocompatibility of material systems associated with piezoelectric implants and introducing biodegradability mechanisms and potential manipulation strategies. The flexibility of implants was also discussed in conjunction with fabrication methods. Current novel piezoelectric cardiac treatments were summarised covering in vivo energy harvesting, hemodynamic sensing, and cardiac tissue regeneration and stimulation. Lastly, challenges and future perspectives were proposed to inspire future work focused on the translation of reliable piezoelectric implants for addressing cardiac diseases.
压电材料的机电转导能力导致了各种压电心脏植入物,可以彻底改变心脏相关的医疗保健服务。为了推进其临床转化,需要对包括能量输出、生物相容性、生物降解性/耐久性和灵活性在内的关键因素进行集体评估,以确保成功的医疗植入。本综述旨在系统地讨论这些关键因素,提供相应进展的见解,并涵盖临床环境中的相关机制和策略。已经提出了无添加剂输出优化的概念,其重点是增强基于现有材料系统的压电输出,以便将引入额外组件引起的生物安全风险和耗时的检查过程降至最低。随后进行了关于压电植入物的生物相容性和生物降解性的关键讨论。这包括回顾与压电植入物相关的材料系统的生物相容性,并介绍生物降解机制和潜在的操作策略。植入物的柔韧性也与制造方法一起进行了讨论。综述了目前新型压电心脏治疗方法,包括体内能量收集、血流动力学传感、心脏组织再生和刺激。最后,提出了挑战和未来的展望,以激励未来的工作,重点是解决心脏疾病的可靠压电植入物的翻译。
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引用次数: 0
High-affinity peptide biomaterials 高亲和肽生物材料
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-01-01 DOI: 10.1016/j.cossms.2024.101212
Myriel Kim, Rebecca Avrutin, Sean Chryz Iranzo, Honggang Cui
High-affinity binding is a crucial aspect in the design of advanced biomaterials, enabling the creation of materials that can specifically and effectively interact with target objects such as tissues, cells, or biomolecules, mimicking the sophisticated yet well-controlled interactions found in nature. Peptide-based high-affinity biomaterials have emerged as a promising class due to their versatility in chemical design, simplicity in synthesis and formulation, intrinsic ability to mediate biological communication, and key materials features such as tunable biodegradability and modulable biocompatibility. This Opinion article highlights the critical factors to consider in the development of high-affinity peptide materials, including the selection of appropriate peptide ligands, ensuring conformational stability, and optimizing ligand density and conjugation strategies. It also explores how these design considerations have been successfully employed in various applications, including regenerative medicine, drug delivery, and molecular purification.
高亲和力结合是设计先进生物材料的一个重要方面,它使材料能够与目标物体(如组织、细胞或生物分子)特异性和有效地相互作用,模仿自然界中发现的复杂但控制良好的相互作用。基于多肽的高亲和力生物材料由于其化学设计的通用性、合成和配方的简单性、介导生物通讯的内在能力以及可调节的生物降解性和可调节的生物相容性等关键材料特性而成为一种有前途的生物材料。这篇观点文章强调了在开发高亲和力肽材料时需要考虑的关键因素,包括选择合适的肽配体,确保构象稳定性,优化配体密度和偶联策略。它还探讨了这些设计考虑如何成功地应用于各种应用,包括再生医学,药物输送和分子纯化。
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引用次数: 0
The path towards plasma facing components: A review of state-of-the-art in W-based refractory high-entropy alloys 通向等离子组件之路:W 基高熵难熔合金的最新发展综述
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1016/j.cossms.2024.101201
Caleb Hatler , Ishtiaque Robin , Hyosim Kim , Nathan Curtis , Bochuan Sun , Eda Aydogan , Saryu Fensin , Adrien Couet , Enrique Martinez , Dan J. Thoma , Osman El Atwani
Developing advanced materials for plasma-facing components (PFCs) in fusion reactors is a crucial aspect for achieving sustained energy production. Tungsten (W) − based refractory high-entropy alloys (RHEAs) have emerged as promising candidates due to their superior radiation tolerance and high-temperature strength. This review paper will focus on recent advancements in W-based RHEA research, with particular emphasis on: predictive modelling with machine learning (ML) to expedite the identification of optimal RHEA compositions; additive manufacturing (AM) techniques, highlighting their advantages for rapid prototyping and high-throughput multi-compositional sample production; mechanical properties relevant to PFC applications, including hardness, high-temperature strength, and ductility; and the radiation tolerance of W-based RHEAs under irradiated conditions. Finally, the key challenges and opportunities for future research, particularly the holistic analysis of candidate compositions as well as the role of radiation activation and oxidation are identified. This review aims to provide a comprehensive overview of W-based RHEAs for fusion applications and their potential to guide the development and validation of advanced refractory high entropy alloys.
开发用于聚变反应堆等离子体面组件(PFC)的先进材料,是实现持续能源生产的关键环节。钨(W)基高熵难熔合金(RHEAs)因其卓越的耐辐射性和高温强度而成为有前途的候选材料。本综述论文将重点介绍钨基 RHEA 研究的最新进展,特别强调:利用机器学习 (ML) 建立预测模型,以加快确定最佳 RHEA 成分;快速成型制造 (AM) 技术,强调其在快速成型和高通量多成分样品生产方面的优势;与 PFC 应用相关的机械性能,包括硬度、高温强度和延展性;以及辐照条件下钨基 RHEA 的耐辐射性。最后,确定了未来研究的主要挑战和机遇,特别是候选成分的整体分析以及辐射活化和氧化的作用。本综述旨在全面概述用于聚变应用的 W 基 RHEAs 及其在指导先进难熔高熵合金的开发和验证方面的潜力。
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引用次数: 0
Artificial Intelligence and Machine Learning for materials 材料人工智能和机器学习
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-10-09 DOI: 10.1016/j.cossms.2024.101202
Yuebing Zheng
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引用次数: 0
Grain refinement and morphological control of intermetallic compounds: A comprehensive review 金属间化合物的晶粒细化和形态控制:全面综述
IF 12.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-10-07 DOI: 10.1016/j.cossms.2024.101200
Amrit Raj Paul , Jayshri Dumbre , Dong Qiu , Mark Easton , Maciej Mazur , Manidipto Mukherjee
Intermetallic compounds (IMCs) are ordered solid-state compounds formed from chemical reactions between two or more metals exhibiting distinctive crystal arrangements and precise stoichiometric ratios, setting them apart from the matrix of the alloys. In general, IMCs are formed in three configurations: In the form of secondary phase precipitates distributed within the matrix phase, in the form of an IMC alloy, and at the bimetallic interfaces of functionally/transitionally graded structures. However, the IMCs as precipitates in the matrix phase, do not possess many challenges and are often desirable to improve the strength by imparting precipitation hardening. But, in the case of IMC alloys and bimetallic structures, the grain size and morphology of IMCs directly influence the integrity and durability of the developed structure. Given the inherent brittleness of most IMCs, the utilisation of IMCs in critical applications is substantially restricted. In response to this long-standing challenge, there has been extensive research into methods for improving the ductility of IMCs. This review emphasises two key methodologies: solidification-based and non-solidification-based approaches, both aiming to enhance IMC’s mechanical properties either by transitioning large to smaller grain microstructure or dendritic to equiaxed morphology. Solidification-based strategies, including heterogeneous nucleation and external-field-induced morphological alteration like the use of ultrasonic vibration, magnetic, and electric fields, are meticulously evaluated, uncovering research gaps. Non-solidification-based methods like severe plastic deformation and mechanical alloying are critically examined on the suitability of modern manufacturing techniques such as additive manufacturing. Among these, ultrasonic vibration emerges as the most promising for IMCs morphological transformation. Although static magnetic and electric fields exhibit potential, further investigation is required. Despite knowledge gaps, these techniques hold the potential to elevate IMC-containing alloy characteristics. Future research, especially for specific IMC groups and emerging manufacturing processes, is encouraged to propel metallurgical grain refinement or morphological transformation. In addition, the current and emerging application of various IMCs are thoroughly discussed to identify the importance of IMCs in various science and engineering domains. This comprehensive review enhances comprehension of IMC-based grain alteration, paving the way to design advanced materials across various applications.
金属间化合物(IMC)是由两种或两种以上金属通过化学反应形成的有序固态化合物,具有独特的晶体排列和精确的化学计量比,使其有别于合金基体。一般来说,IMC 以三种形态形成:以分布在基体相中的次生相沉淀物的形式、以 IMC 合金的形式以及在功能/过渡分级结构的双金属界面上形成。然而,作为基体相中的析出物,IMC 并不具有很多挑战性,通常需要通过赋予沉淀硬化来提高强度。但是,就 IMC 合金和双金属结构而言,IMC 的晶粒大小和形态直接影响到所形成结构的完整性和耐用性。鉴于大多数 IMC 固有的脆性,IMC 在关键应用中的使用受到很大限制。为了应对这一长期存在的挑战,人们对提高 IMC 延展性的方法进行了广泛的研究。本综述强调两种关键方法:基于凝固的方法和基于非凝固的方法,这两种方法都旨在通过将大晶粒微观结构转变为小晶粒微观结构,或将树枝状形态转变为等轴状形态来提高 IMC 的机械性能。对基于凝固的策略,包括异质成核和使用超声波振动、磁场和电场等外部场诱导的形态改变,进行了细致的评估,发现了研究空白。对基于非凝固的方法,如严重塑性变形和机械合金化,以及现代制造技术(如增材制造)的适用性进行了严格审查。其中,超声波振动是最有希望实现 IMC 形态转变的方法。尽管静态磁场和电场显示出潜力,但仍需进一步研究。尽管存在知识差距,但这些技术仍有潜力提升含 IMC 合金的特性。我们鼓励未来的研究,特别是针对特定 IMC 组和新兴制造工艺的研究,以推动冶金晶粒细化或形态转变。此外,还深入讨论了各种 IMC 的当前和新兴应用,以确定 IMC 在各个科学和工程领域的重要性。这篇全面的综述增强了对基于 IMC 的晶粒改变的理解,为设计各种应用领域的先进材料铺平了道路。
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引用次数: 0
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Current Opinion in Solid State & Materials Science
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