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Morphological diversity of AlN nano- and microstructures: synthesis, growth orientations and theoretical modelling AlN纳米和微结构的形态多样性:合成、生长取向和理论建模
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-08-17 DOI: 10.1080/09506608.2019.1641651
H. Nersisyan, Jong Hyeon Lee, Hyun You Kim, S. Ryu, B. Yoo
ABSTRACT Recent developments have seen breakthroughs in zero-, one-, two-, and three-dimensional AlN micro- and nanostructures, such as nanoparticles, nanowires, nanotubes, thin films and 3D multifold symmetry crystals. The attractive electrical, optical, and thermal properties of AlN make these materials irreplaceable for microelectrochemical systems (MEMS), surface acoustic waves (SAWs) and light emitting diodes (LED). The significant interest in the field of AlN nanostructure synthesis and application encouraged us to summarise the reported data to better understand the physical and chemical aspects of AlN crystal growth processes. Four main topics are covered in this review article: (1) the morphological diversity of AlN nano- and microstructures; (2) formation mechanisms and growth dynamics; (3) theoretical simulation of growth processes based on density functional theory (DFT) and phase field (PF) modelling approaches; (4) application and devices. This article also provides a perspective on future research relevant to AlN micro- and nanostructures.
摘要近年来,在零、一、二和三维AlN微米和纳米结构方面取得了突破,如纳米颗粒、纳米线、纳米管、薄膜和3D多折叠对称晶体。AlN具有吸引人的电学、光学和热学性能,使这些材料在微机电系统(MEMS)、声表面波(SAW)和发光二极管(LED)中不可替代。对AlN纳米结构合成和应用领域的巨大兴趣鼓励我们总结报告的数据,以更好地了解AlN晶体生长过程的物理和化学方面。这篇综述文章主要涉及四个主题:(1)AlN纳米结构和微观结构的形态多样性;(2) 形成机制和生长动力学;(3) 基于密度泛函理论(DFT)和相场(PF)建模方法的生长过程理论模拟;(4) 应用程序和设备。本文还对AlN微结构和纳米结构的未来研究提供了展望。
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引用次数: 11
Molten salt reactors and electrochemical reprocessing: synthesis and chemical durability of potential waste forms for metal and salt waste streams 熔盐反应器和电化学后处理:金属和盐废物流潜在废物形式的合成和化学耐久性
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-08-10 DOI: 10.1080/09506608.2020.1801229
Krista Carlson, Levi D. Gardner, Jeremy Moon, B. Riley, J. Amoroso, D. Chidambaram
ABSTRACT The molten salt reactor (MSR) is one of the leading advanced nuclear reactor candidates to replace current nuclear reactor technologies in the U.S. Besides having more economical and reliable designs, MSRs are amenable to a closed fuel cycle, in which electrochemical reprocessing can be performed to recycle the used nuclear fuel. This review intends to provide information about potential waste forms for metal and salt waste streams from these salt-based nuclear processes. Metal waste streams arise from reactor components and structural materials. Salt waste streams are generated during reactor operations as fission products build up in salt-fuelled systems. Waste forms that have the highest waste loading and/or have shown the most commercial promise are discussed with an emphasis on the current state of efforts to understand the synthesis and chemical durability of metal and ceramic waste forms.
摘要熔盐堆(MSR)是取代美国现有核反应堆技术的领先先进核反应堆候选者之一。除了具有更经济可靠的设计外,MSR还适用于封闭燃料循环,在该循环中,可以进行电化学再处理以回收用过的核燃料。本综述旨在提供有关这些基于盐的核工艺产生的金属和盐废物流的潜在废物形式的信息。金属废物流来自反应器部件和结构材料。盐废物流是在反应堆运行期间产生的,因为裂变产物在盐燃料系统中积累。讨论了具有最高废物装载量和/或显示出最具商业前景的废物形态,重点是了解金属和陶瓷废物形态的合成和化学耐久性的现状。
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引用次数: 10
Review of structural models for the compositional interpretation of metallic glasses 金属玻璃成分解释的结构模型综述
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-07-03 DOI: 10.1080/09506608.2019.1638581
C. Dong, Zi-Jian Wang, Shuang Zhang, Ying-Min Wang
ABSTRACT Composition interpretation of metallic glasses with high glass-forming abilities is an important issue, which relies on insights into their complex atomic structures. With the aim of illustrating the advance in structural modelling of metallic glasses, representative atomic and electronic structural models are summarised in this review, including Bernal’s dense random packing model, Gaskell’s stereochemical model, Miracle’s efficient cluster packing model, Nagel and Tauc’s nearly free electron model, Häussler’s global resonance model, and our cluster-plus-glue-atom and cluster-resonance models. Their capabilities as well as limitations to interpret compositions of good glass formers are focused. With aides of these theoretical models, fairly accurate interpretation and eventually design of metallic glasses with large glass-forming abilities could be envisaged.
具有高玻璃形成能力的金属玻璃的成分解释是一个重要的问题,这依赖于对其复杂原子结构的了解。为了说明金属玻璃结构建模的进展,本文综述了具有代表性的原子和电子结构模型,包括Bernal的密集随机填充模型、Gaskell的立体化学模型、Miracle的高效团簇填充模型、Nagel和Tauc的近自由电子模型、Häussler的全局共振模型以及我们的团簇加胶原子和团簇共振模型。他们的能力和局限性,解释良好的玻璃形成物的组成。在这些理论模型的帮助下,可以设想相当准确的解释和最终设计具有大玻璃成形能力的金属玻璃。
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引用次数: 32
Model-driven design of bioactive glasses: from molecular dynamics through machine learning 生物活性眼镜的模型驱动设计:从分子动力学到机器学习
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-07-03 DOI: 10.1080/09506608.2019.1694779
Maziar Montazerian, Edgar Dutra Zanotto, J. Mauro
ABSTRACT Research in bioactive glasses (BGs) has traditionally been performed through trial-and-error experimentation. However, several modelling techniques will accelerate the discovery of new BGs as part of the ongoing endeavour to ‘decode the glass genome.’ Here, we critically review recent publications applying molecular dynamics simulations, machine learning approaches, and other modelling techniques for understanding BGs. We argue that modelling should be utilised more frequently in the design of BGs to achieve properties such as high bioactivity, high fracture strength and toughness, low density, and controlled morphology. Another challenge is modelling the biological response to biomaterials, such as their ability to foster protein adsorption, cell adhesion, cell proliferation, osteogenesis, angiogenesis, and bactericidal effects. The development of databases integrated with robust computational tools will be indispensable to these efforts. Future challenges are thus envisaged in which the compositional design, synthesis, characterisation, and application of BGs can be greatly accelerated by computational modelling.
生物活性玻璃的研究传统上是通过试错实验进行的。然而,作为正在进行的“解码玻璃基因组”工作的一部分,几种建模技术将加速新BGs的发现在这里,我们批判性地回顾了最近应用分子动力学模拟、机器学习方法和其他建模技术来理解BG的出版物。我们认为,在BGs的设计中应更频繁地使用建模,以实现高生物活性、高断裂强度和韧性、低密度和可控形态等特性。另一个挑战是模拟生物材料的生物反应,例如它们促进蛋白质吸附、细胞粘附、细胞增殖、成骨、血管生成和杀菌作用的能力。开发与强大的计算工具相结合的数据库将是这些努力不可或缺的。因此,设想了未来的挑战,在这些挑战中,计算建模可以大大加快BG的组成设计、合成、表征和应用。
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引用次数: 26
Mechanical behaviour of polymer derived ceramics – a review 聚合物衍生陶瓷的力学性能研究进展
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-06-28 DOI: 10.1080/09506608.2020.1784616
R. Sujith, S. Jothi, A. Zimmermann, F. Aldinger, Ravi Kumar
ABSTRACT Since the last five decades, polymer-derived ceramics (PDCs) are in use and envisaged for a variety of applications. The transition of a precursor to an inorganic ceramic by pyrolysis and heat-treatment results in either amorphous or nanocrystalline composites with the evolution of phases strongly controlled by the processing conditions. Understanding the deformation behaviour under ambient conditions and at elevated temperatures is key to designing these materials for long-term use. However, quantitative reliable estimation of mechanical properties is quite challenging due to its unique structure which in turn is strongly governed by the precursor chemistry. The mechanical behaviour of PDCs in the form of fibres, bulk and foams are different and they are discussed separately. Both experimental and simulation-based studies are considered in this review. Recently, additive manufacturing processes have been used for the fabrication of PDCs, the mechanical properties of which are also included in this review.
摘要:在过去的五十年中,聚合物衍生陶瓷(PDCs)被用于各种应用。前驱体通过热解和热处理转变为无机陶瓷,得到非晶或纳米晶复合材料,其相的演变受加工条件的强烈控制。了解在环境条件下和高温下的变形行为是设计这些材料长期使用的关键。然而,由于其独特的结构又受前驱体化学的强烈支配,因此对其力学性能进行定量可靠的估计是相当具有挑战性的。纤维、体和泡沫形式的聚苯乙烯的力学性能不同,并分别进行了讨论。本综述考虑了实验研究和基于模拟的研究。近年来,增材制造工艺已被用于制造PDCs,其力学性能也包括在这篇综述中。
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引用次数: 32
A review of solution combustion synthesis: an analysis of parameters controlling powder characteristics 溶液燃烧合成技术综述:粉末特性控制参数分析
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-06-14 DOI: 10.1080/09506608.2020.1765603
E. Novitskaya, J. Kelly, S. Bhaduri, O. Graeve
ABSTRACT The solution combustion synthesis technique is a versatile method for the production of powders used in a variety of applications. It has been used to produce hundreds of compounds, thus demonstrating its versatility, especially for the preparation of oxides, and is now a workhorse technique in materials science. Its success resides in the ease of implementation, high-throughput, the versatility of chemistries, and capacity for the production of high-surface area powders. The main limitations of the technique include problems with powder agglomeration, possible lack of control of powder morphologies, and the presence of leftover organic impurities from incomplete combustion. In this contribution, we review the influence of a variety of factors of relevance for the technique, including the type of fuel, fuel-to-oxidizer ratio, and combustion temperature, as well as the presence of additives and other special considerations, with a particular focus on the crystallite size and particle size of the resulting powders.
摘要溶液燃烧合成技术是一种用于生产各种应用的粉末的通用方法。它已被用于生产数百种化合物,从而证明了它的多功能性,尤其是在制备氧化物方面,现在是材料科学中的一项重要技术。它的成功在于易于实施、高通量、化学物质的多功能性以及生产高表面积粉末的能力。该技术的主要局限性包括粉末团聚问题、可能缺乏对粉末形态的控制以及不完全燃烧产生的残留有机杂质的存在。在这篇文章中,我们回顾了与该技术相关的各种因素的影响,包括燃料类型、燃料与氧化剂的比例和燃烧温度,以及添加剂的存在和其他特殊考虑因素,特别关注所得粉末的微晶尺寸和粒径。
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引用次数: 64
Progress in modelling solidification microstructures in metals and alloys. Part II: dendrites from 2001 to 2018 金属和合金凝固微观组织模型的研究进展。第二部分:2001年至2018年的树突
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-05-26 DOI: 10.1080/09506608.2020.1757894
W. Kurz, M. Rappaz, R. Trivedi
ABSTRACT This is the first account of the history of modelling dendritic and cellular solidification. While Part I reviewed the progress up to the year 2000 [Kurz W, Fisher DJ, Trivedi R. Progress in modelling solidification microstructures in metals and alloys: dendrites from 1700 to 2000. Intern Mater Rev. 2019;64:311–354], Part II retraces our modelling capabilities developed during the early years of the present century. Advances in in-situ X-ray observations of solidification of metallic alloys are also presented. While the most important contributions are mentioned, the authors are aware that such a historical review must leave many worthy articles by the wayside. This overview considers dendrite tip growth and morphology, rapid solidification, melt flow, fragmentation, columnar-to-equiaxed transition, dendrite spacings, coalescence, grain competition, and cellular growth. Modelling across the length scales from nano- up to macroscopic solidification phenomena by massive phase field computations or multiscale approaches show the potential for the simulation of real processes such as additive manufacturing, single crystal casting, welding or advanced solidification processes.
这是树突和细胞凝固建模历史的第一个帐户。第一部分回顾了到2000年的进展[Kurz W, Fisher DJ, Trivedi R.]。金属和合金凝固微观组织建模的进展:从1700年到2000年的枝晶。实习材料Rev. 2019; 64:311-354],第二部分回顾了我们在本世纪初开发的建模能力。本文还介绍了金属合金凝固现场x射线观测的研究进展。虽然提到了最重要的贡献,但作者意识到,这样的历史回顾一定会把许多有价值的文章放在一边。这篇综述考虑了枝晶尖端的生长和形态、快速凝固、熔体流动、破碎、柱状到等轴转变、枝晶间距、聚并、晶粒竞争和细胞生长。通过大规模相场计算或多尺度方法对从纳米到宏观凝固现象的长度尺度进行建模,显示了模拟真实过程(如增材制造、单晶铸造、焊接或高级凝固过程)的潜力。
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引用次数: 94
A progress report on the MAB phases: atomically laminated, ternary transition metal borides MAB相的进展报告:原子层合的三元过渡金属硼化物
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-05-18 DOI: 10.1080/09506608.2019.1637090
S. Kota, M. Sokol, M. Barsoum
ABSTRACT The MAB phases are atomically layered, ternary or quaternary transition metal (M) borides (TMBs), with the general formula (MB)2zAx(MB2)y (z = 1–2; x = 1–2; y = 0–2), whose structures are composed of a transition M-B sublattices interleaved by A-atom (A = Al,Zn) mono- or bilayers. Most of the MAB phases were discovered before the 1990s, but recent discoveries of intriguing magnetocaloric properties, mechanical deformation behaviour, catalytic properties, and high-temperature oxidation resistance has led to their ‘re-discovery’. Herein, MAB phase synthesis is reviewed and their magnetic, electronic, thermal, and mechanical properties are summarized. Because the M-B layers in the MAB phases structurally resemble their corresponding binaries of the same M:B stoichiometry, the effects of the A-layers on properties are discussed. Inconsistencies in the literature are critically assessed to gain insights on the processing-structure-property relations, suggest fruitful avenues for future research, and identify limitations for prospective applications.
MAB相是原子层状的三元或四元过渡金属(M)硼化物(TMBs),其通式为(MB)2zAx(MB2)y (z = 1-2;x = 1-2;y = 0-2),其结构由a原子(a = Al,Zn)单层或双层交错的过渡M-B亚晶格组成。大多数MAB相是在20世纪90年代之前发现的,但最近发现的有趣的磁热学性质、机械变形行为、催化性质和高温抗氧化性导致了它们的“重新发现”。本文综述了MAB相的合成方法,综述了MAB相的磁性、电子学、热学和力学性能。由于MAB相中的M-B层在结构上与相同M:B化学计量的对应二元结构相似,因此讨论了a层对性能的影响。对文献中的不一致性进行批判性评估,以获得对处理-结构-属性关系的见解,为未来的研究提出富有成效的途径,并确定潜在应用的局限性。
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引用次数: 117
Surface engineering and applications of nanodiamonds in cancer treatment and imaging 纳米金刚石在癌症治疗和成像中的表面工程和应用
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-05-18 DOI: 10.1080/09506608.2019.1622202
H. Lai, M. Stenzel, P. Xiao
ABSTRACT Nanodiamonds (NDs) are emerging as a promising platform for theranostic particles because they unite a spectrum of important properties into a single agent, including facile synthesis, small size, inertness, rich surface functional groups, biocompatibility, stable fluorescence and long fluorescence lifetime. These unique properties have stimulated the application of NDs in cancer treament and imaging. The majority of these applications rely on the rational engineering of the particle surface, as the surface plays a critical role in carrying bioactive molecules, resisting aggregation and constructing composite materials. In this review, recent developments of functionalising NDs for cancer treatment and imaging purposes are discussed. A brief introduction in the structure of NDs and properties of NDs will be given, followed by a summary of various surface functionalisation methods. The latter part is organised in three subsections: NDs coated with bioactive compounds, NDs coated with synthetic polymers and NDs/inorganic composites.
纳米金刚石(NDs)正成为一种有前景的治疗颗粒平台,因为它们将一系列重要的特性结合在一个单一的药物中,包括易于合成、体积小、惰性、丰富的表面官能团、生物相容性、稳定的荧光和长荧光寿命。这些独特的性质促进了ndds在癌症治疗和成像中的应用。这些应用大多依赖于粒子表面的合理工程,因为表面在携带生物活性分子,抵抗聚集和构建复合材料方面起着关键作用。本文综述了功能化ndds在癌症治疗和影像学方面的最新进展。简要介绍NDs的结构和性质,然后总结各种表面功能化方法。后一部分分为三个部分:生物活性化合物涂层的NDs,合成聚合物涂层的NDs和NDs/无机复合材料。
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引用次数: 23
The mechanics and physics of high-speed dislocations: a critical review 高速位错的力学和物理学:评述
IF 16.1 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2020-04-15 DOI: 10.1080/09506608.2020.1749781
B. Gurrutxaga-Lerma, J. Verschueren, A. Sutton, D. Dini
ABSTRACT High speed dislocations have long been identified as the dominant feature governing the plastic response of crystalline materials subjected to high strain rates, controlling deformation and failure in industrial processes such as machining, laser shock peening, punching, drilling, crashworthiness, foreign object damage, etc. Despite decades of study, the role high speed dislocations have on the materials response remains elusive. This article reviews both experimental and theoretical efforts made to address this issue in a systematic way. The lack of experimental evidence and direct observation of high speed dislocations means that most work on the matter is rooted on theory and simulations. This article offers a critical review of the competing theoretical accounts of high speed mechanisms, their underlying hypothesis, insights, and shortcomings, with particular focus on elastic continuum and atomistic levels. The article closes with an overview of the current state of the art and suggestions for key developments in future research.
长期以来,高速位错一直被认为是控制晶体材料在高应变率下塑性响应的主要特征,在加工、激光冲击强化、冲压、钻孔、耐撞性、异物损伤等工业过程中控制变形和失效。尽管经过几十年的研究,高速位错对材料响应的作用仍然难以捉摸。本文系统地回顾了为解决这一问题所做的实验和理论努力。由于缺乏实验证据和对高速位错的直接观察,大多数关于这一问题的工作都是基于理论和模拟。这篇文章提供了一个批判性的回顾竞争理论的高速机制,其潜在的假设,见解和缺点,特别关注弹性连续体和原子水平。文章最后概述了当前的艺术状态,并对未来研究的关键发展提出了建议。
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引用次数: 34
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