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Modeling Corrosion with First-Principles Electrochemical Phase Diagrams 用第一原理电化学相图建模腐蚀
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2019-07-01 DOI: 10.1146/ANNUREV-MATSCI-070218-010105
Liang-Feng Huang, J. Scully, J. Rondinelli
Understanding and predicting materials corrosion under electrochemical environments are of increasing importance to both established and developing industries and technologies, including construction, marine materials, geology, and biomedicine, as well as to energy generation, storage, and conversion. Owing to recent progress in the accuracy and capability of density functional theory (DFT) calculations to describe the thermodynamic stability of materials, this powerful computational tool can be used both to describe materials corrosion and to design materials with the desired corrosion resistance by using first-principles electrochemical phase diagrams. We review the progress in simulating electrochemical phase diagrams of bulk solids, surface systems, and point defects in materials using DFT methods as well as the application of these ab initio phase diagrams in realistic environments. We conclude by summarizing the remaining challenges in the thermodynamic modeling of materials corrosion and promising future research directions.
了解和预测材料在电化学环境下的腐蚀对现有和发展中的工业和技术越来越重要,包括建筑、海洋材料、地质和生物医药,以及能源生产、储存和转化。由于密度泛函理论(DFT)计算描述材料热力学稳定性的准确性和能力的最新进展,这一强大的计算工具既可以用来描述材料的腐蚀,也可以用第一性原理电化学相图来设计具有所需耐腐蚀性的材料。本文综述了用DFT方法模拟大块固体、表面系统和材料中点缺陷的电化学相图及其在实际环境中的应用进展。最后总结了材料腐蚀热力学建模中存在的挑战和未来的研究方向。
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引用次数: 32
Iron Aluminides 铁铝化合物
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2019-07-01 DOI: 10.1146/annurev-matsci-070218-125911
M. Palm, F. Stein, G. Dehm
The iron aluminides discussed here are Fe–Al-based alloys, in which the matrix consists of the disordered bcc (Fe,Al) solid solution (A2) or the ordered intermetallic phases FeAl (B2) and Fe3Al (D03). These alloys possess outstanding corrosion resistance and high wear resistance and are lightweight materials relative to steels and nickel-based superalloys. These materials are evoking new interest for industrial applications because they are an economic alternative to other materials, and substantial progress in strengthening these alloys at high temperatures has recently been achieved by applying new alloy concepts. Research on iron aluminides started more than a century ago and has led to many fundamental findings. This article summarizes the current knowledge of this field in continuation of previous reviews.
本文讨论的铁铝化物是Fe - Al基合金,其基体由无序的bcc (Fe,Al)固溶体(A2)或有序的金属间相FeAl (B2)和Fe3Al (D03)组成。这些合金具有优异的耐腐蚀性和高耐磨性,并且相对于钢和镍基高温合金是轻质材料。这些材料引起了工业应用的新兴趣,因为它们是其他材料的经济替代品,最近通过应用新的合金概念,在高温下强化这些合金方面取得了实质性进展。对铁铝化物的研究始于一个多世纪以前,并产生了许多基本的发现。本文总结了这一领域的现有知识,延续了以前的综述。
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引用次数: 70
Mechanical Control of Magnetic Order: From Phase Transition to Skyrmions 磁序的机械控制:从相变到Skyrmions
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2019-07-01 DOI: 10.1146/ANNUREV-MATSCI-070218-010200
Jie Wang
Topological magnetic structures such as domain walls, vortices, and skyrmions have recently received considerable attention because of their potential application in advanced functional devices. Tuning the magnetic order of the topological structures can result in emergent functionalities and thus lead to novel application concepts. Strain engineering is one promising approach with which to control magnetic order via magneto-elastic coupling in ferromagnets. By introducing lattice deformation, mechanical strain not only can trigger the magnetic phase transition but also can be used to manipulate topological magnetic orders in ferromagnets. The present review is based on magneto-elastic coupling as the coherent basis of the mechanical control of different topological magnetic orders. Following a description of magneto-elastic coupling, we review recent progress in the mechanical control of the magnetic phase transition and topological structures, including magnetic domain walls, vortices, and skyrmions. The review concludes by briefly addressing the future research directions in the field.
拓扑磁性结构如畴壁、涡旋和skyrmions由于其在先进功能器件中的潜在应用,最近受到了相当大的关注。调整拓扑结构的磁顺序可以产生紧急功能,从而导致新的应用概念。应变工程是利用铁磁体的磁弹性耦合控制磁序的一种很有前途的方法。通过引入晶格变形,机械应变不仅可以触发磁相变,而且可以用来操纵铁磁体的拓扑磁序。本综述是基于磁弹性耦合作为不同拓扑磁序的机械控制的相干基础。在描述磁弹性耦合之后,我们回顾了磁相变和拓扑结构的机械控制的最新进展,包括磁畴壁,漩涡和skyrmions。最后,对该领域今后的研究方向作了简要的展望。
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引用次数: 34
Systems Approaches to Materials Design: Past, Present, and Future 材料设计的系统方法:过去,现在和未来
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2019-07-01 DOI: 10.1146/ANNUREV-MATSCI-070218-125955
R. Arróyave, D. McDowell
There is increasing awareness of the imperative to accelerate materials discovery, design, development, and deployment. Materials design is essentially a goal-oriented activity that views the material as a complex system of interacting subsystems with models and experiments at multiple scales of materials structure hierarchy. The goal of materials design is effectively to invert quantitative relationships between process path, structure, and materials properties or responses to identify feasible materials. We first briefly discuss challenges in framing process-structure-property relationships for materials and the critical role of quantifying uncertainty and tracking its propagation through analysis and design. A case study exploiting inductive design of ultrahigh-performance concrete is briefly presented. We focus on important recent directions and key scientific challenges regarding the highly collaborative intersections of materials design with systems engineering, uncertainty quantification and management, optimization, and materials data science and informatics, which are essential to fueling continued progress in systems-based materials design.
人们越来越意识到加速材料发现、设计、开发和部署的必要性。材料设计本质上是一种以目标为导向的活动,它将材料视为一个复杂的系统,其中包括在材料结构层次的多个尺度上与模型和实验相互作用的子系统。材料设计的目标是有效地反转过程路径、结构和材料特性或响应之间的定量关系,以确定可行的材料。我们首先简要讨论了构建材料的工艺-结构-性能关系的挑战,以及量化不确定性并通过分析和设计跟踪其传播的关键作用。简要介绍了利用归纳设计进行超高性能混凝土的实例研究。我们专注于材料设计与系统工程、不确定性量化和管理、优化以及材料数据科学和信息学的高度协作交叉点的重要最新方向和关键科学挑战,这对于推动基于系统的材料设计的持续进步至关重要。
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引用次数: 45
Understanding, Predicting, and Designing Ferroelectric Domain Structures and Switching Guided by the Phase-Field Method 用相场法来理解、预测和设计铁电畴结构和开关
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2019-07-01 DOI: 10.1146/ANNUREV-MATSCI-070218-121843
Jianjun Wang, Bo Wang, Long-qing Chen
Understanding mesoscale ferroelectric domain structures and their switching behavior under external fields is critical to applications of ferroelectrics. The phase-field method has been established as a powerful tool for probing, predicting, and designing the formation of domain structures under different electromechanical boundary conditions and their switching behavior under electric and/or mechanical stimuli. Here we review the basic framework of the phase-field model of ferroelectrics and its applications to simulating domain formation in bulk crystals, thin films, superlattices, and nanostructured ferroelectrics and to understanding macroscopic and local domain switching under electrical and/or mechanical fields. We discuss the possibility of utilizing the structure-property relationship learned from phase-field simulations to design high-performance relaxor piezoelectrics and electrically tunable thermal conductivity. The review ends with a summary of and an outlook on the potential new applications of the phase-field method of ferroelectrics.
了解中尺度铁电畴结构及其在外场作用下的开关行为对铁电材料的应用至关重要。相场法已经成为探测、预测和设计不同机电边界条件下畴结构的形成及其在电和/或机械刺激下的开关行为的有力工具。本文回顾了铁电体相场模型的基本框架及其在模拟块体晶体、薄膜、超晶格和纳米结构铁电体中的畴形成以及理解电场和/或机械场下宏观和局部畴切换方面的应用。我们讨论了利用从相场模拟中学到的结构-性能关系来设计高性能弛豫压电材料和电可调导热材料的可能性。最后对相场法在铁电体研究中的潜在新应用进行了总结和展望。
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引用次数: 94
Time-Resolved X-Ray Microscopy for Materials Science 用于材料科学的时间分辨x射线显微镜
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2018-11-09 DOI: 10.1146/ANNUREV-MATSCI-070616-124014
H. Wen, M. Cherukara, M. Holt
X-ray microscopy has been an indispensable tool to image nanoscale properties for materials research. One of its recent advances is extending microscopic studies to the time domain to visualize the dynamics of nanoscale phenomena. Large-scale X-ray facilities have been the powerhouse of time-resolved X-ray microscopy. Their upgrades, including a significant reduction of the X-ray emittance at storage rings (SRs) and fully coherent ultrashort X-ray pulses at free-electron lasers (FELs), will lead to new developments in instrumentation and will open new scientific opportunities for X-ray imaging of nanoscale dynamics with the simultaneous attainment of unprecedentedly high spatial and temporal resolutions. This review presents recent progress in and the outlook for time-resolved X-ray microscopy in the context of ultrafast nanoscale imaging and its applications to condensed matter physics and materials science.
x射线显微镜已经成为纳米材料研究中不可缺少的成像工具。它最近的进展之一是将微观研究扩展到时域,以可视化纳米尺度现象的动力学。大型x射线设备一直是时间分辨x射线显微镜的动力。它们的升级,包括存储环(SRs)的x射线发射率的显著降低和自由电子激光器(FELs)的完全相干超短x射线脉冲,将导致仪器的新发展,并将为纳米尺度动力学的x射线成像开辟新的科学机会,同时实现前所未有的高空间和时间分辨率。本文综述了超快纳米成像背景下时间分辨x射线显微技术的最新进展和展望,以及它在凝聚态物理和材料科学中的应用。
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引用次数: 29
Topological Semimetals from First Principles 第一原理的拓扑半金属
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2018-10-18 DOI: 10.1146/annurev-matsci-070218-010049
Heng Gao, J. Venderbos, Youngkuk Kim, A. Rappe
We review recent theoretical progress in the understanding and prediction of novel topological semimetals. Topological semimetals define a class of gapless electronic phases exhibiting topologically stable crossings of energy bands. Different types of topological semimetals can be distinguished on the basis of the degeneracy of the band crossings, their codimension (e.g., point or line nodes), and the crystal space group symmetries on which the protection of stable band crossings relies. The dispersion near the band crossing is a further discriminating characteristic. These properties give rise to a wide range of distinct semimetal phases such as Dirac or Weyl semimetals, point or line node semimetals, and type I or type II semimetals. In this review we give a general description of various families of topological semimetals, with an emphasis on proposed material realizations from first-principles calculations. The conceptual framework for studying topological gapless electronic phases is reviewed, with a particular focus on the symmetry requirements of energy band crossings, and the relation between the different families of topological semimetals is elucidated. In addition to the paradigmatic Dirac and Weyl semimetals, we pay particular attention to more recent examples of topological semimetals, which include nodal line semimetals, multifold fermion semimetals, and triple-point semimetals. Less emphasis is placed on their surface state properties, their responses to external probes, and recent experimental developments.
本文综述了近年来在对新型拓扑半金属的认识和预测方面的理论进展。拓扑半金属定义了一类具有拓扑稳定能带交叉的无间隙电子相。不同类型的拓扑半金属可以根据带交叉的简并度、它们的协维数(如点或线节点)以及保护稳定带交叉所依赖的晶体空间群对称性来区分。在带交叉处附近的色散是另一个区分特征。这些性质产生了各种不同的半金属相,如狄拉克或Weyl半金属,点或线节点半金属,以及I型或II型半金属。在这篇综述中,我们给出了各种拓扑半金属族的一般描述,重点是从第一性原理计算中提出的材料实现。综述了研究拓扑无间隙电子相的概念框架,重点讨论了能带交叉的对称性要求,并阐明了不同族拓扑半金属之间的关系。除了典型的Dirac和Weyl半金属外,我们还特别关注了拓扑半金属的最新例子,包括节点线半金属、多重费米子半金属和三点半金属。较少强调的是它们的表面状态性质,它们对外部探针的反应,以及最近的实验进展。
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引用次数: 134
Applications of DFT + DMFT in Materials Science DFT + DMFT在材料科学中的应用
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2018-09-24 DOI: 10.1146/annurev-matsci-070218-121825
A. Paul, T. Birol
First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First-principles DFT + dynamical mean field theory (DMFT) is a powerful tool that can address these shortcomings of DFT when applied to correlated metals. In this brief review, which is aimed at nonexperts, we review the basics and some applications of DFT + DMFT.
第一性原理方法可以提供对其他方法无法获得的材料的深入了解。密度泛函理论(DFT)已成为许多应用中首选的第一性原理方法,但它在预测相关材料的性质方面存在不足。第一性原理DFT +动态平均场理论(DMFT)是一种强有力的工具,可以解决DFT在相关金属研究中的这些缺点。本文主要介绍了DFT + DMFT的基本原理和一些应用。
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引用次数: 42
Topological Semimetals in Square-Net Materials 方网材料中的拓扑半金属
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2018-08-20 DOI: 10.1146/annurev-matsci-070218-010114
S. Klemenz, Shiming Lei, L. Schoop
Many materials crystallize in structure types that feature a square net of atoms. While these compounds can exhibit many different properties, some members of this family are topological materials. Within the square-net-based topological materials, the observed properties are rich, ranging, for example, from nodal-line semimetals to a bulk half-integer quantum Hall effect. Hence, the potential for guided design of topological properties is enormous. Here we provide an overview of the crystallographic and electronic properties of these phases and show how they are linked, with the goal of understanding which square-net materials can be topological, and predict additional examples. We close the review by discussing the experimentally observed electronic properties in this family.
许多材料结晶时的结构类型以原子的方网为特征。虽然这些化合物可以表现出许多不同的性质,但这个家族的一些成员是拓扑材料。在基于方网的拓扑材料中,观察到的性质是丰富的,例如,从节线半金属到体半整数量子霍尔效应。因此,引导拓扑特性设计的潜力是巨大的。在这里,我们概述了这些相的晶体学和电子特性,并展示了它们是如何联系在一起的,目的是了解哪些方网材料可以是拓扑的,并预测更多的例子。我们通过讨论实验观察到的这个家族的电子性质来结束回顾。
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引用次数: 95
Materials for Gamma-Ray Spectrometers: Inorganic Scintillators 伽马射线光谱仪用材料:无机闪烁体
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2018-07-01 DOI: 10.1146/ANNUREV-MATSCI-070616-124247
D. Mcgregor
Scintillation detectors constitute an important branch of radiation detection instrumentation. The discovery of the inorganic scintillating compound thallium-activated sodium iodide (NaI:Tl) in 1948 was key to the production of the first practical gamma-ray spectrometer. Since that time, numerous inorganic scintillators have been discovered and studied. Many of the more successful inorganic scintillators are described, including discussion of their properties and performance, in this article.
闪烁探测器是辐射探测仪器的一个重要分支。1948年,无机闪烁化合物铊活化碘化钠(NaI:Tl)的发现是第一台实用伽马射线光谱仪生产的关键。从那时起,许多无机闪烁体被发现和研究。本文描述了许多较为成功的无机闪烁体,包括对其性质和性能的讨论。
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引用次数: 60
期刊
Annual Review of Materials Research
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