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History and People of Solid-State Diffusion – An Overview 固态扩散的历史和人物-概述
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.1
H. Mehrer, G. Murch
In this paper, a brief history of the contributions of many of the major researchers in the field of solid state diffusion is presented starting from 1829 up to the present day. People who are still making significant contributions to the field are mentioned. The authors are well aware that such an attempt is necessarily incomplete and inevitably based on personal knowledge and flavour.
本文简要介绍了从1829年至今,许多主要研究人员在固态扩散领域的贡献。还提到了对该领域做出重大贡献的人。作者很清楚,这样的尝试必然是不完整的,不可避免地基于个人的知识和口味。
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引用次数: 2
Vacancy-Mediated Diffusion and Diffusion-Controlled Processes in Ordered Binary Intermetallics by Kinetic Monte Carlo Simulations 有序二元金属间化合物中空位介导扩散和扩散控制过程的动力学蒙特卡罗模拟
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.95
R. Kozubski, G. Murch, I. Belova
We review the results of our Monte Carlo simulation studies carried out within the past two decades in the area of atomic-migration-controlled phenomena in intermetallic compounds. The review aims at showing the high potential of Monte Carlo methods in modelling both the equilibrium states of the systems and the kinetics of the running processes. We focus on three particular problems: (i) the atomistic origin of the complexity of the ‘order-order’ relaxations in γ’-Ni3Al; (ii) surface-induced ordering phenomena in γ-FePt and (iii) ‘order—order’ kinetics and self-diffusion in the ‘triple-defect’ β-NiAl. The latter investigation demonstrated how diverse Monte Carlo techniques may be used to model the phenomena where equilibrium thermodynamics interplays and competes with kinetic effects.
我们回顾了过去二十年来在金属间化合物中原子迁移控制现象领域进行的蒙特卡罗模拟研究的结果。这篇综述的目的是显示蒙特卡罗方法在模拟系统的平衡状态和运行过程的动力学方面的高潜力。我们关注三个特殊的问题:(i) γ′-Ni3Al中“有序”弛豫复杂性的原子起源;(ii) γ-FePt中表面诱导的有序现象和(iii)“三缺陷”β-NiAl中的“有序”动力学和自扩散。后一项研究证明了多种蒙特卡罗技术可以用来模拟平衡热力学与动力学效应相互作用和竞争的现象。
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引用次数: 0
Kinetics and Thermodynamics of Fe-X (X= Al, Cr, Mn, Ti, B, and C) Melts under High Pressure 高压下Fe-X (X= Al, Cr, Mn, Ti, B, C)熔体动力学和热力学
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.143
Ying Zhang, Jian Tang, W. Wang, Yi Wu, D. Lin, Jun Wang, B. Tang, X. Hui, I. Belova, G. Murch, Jin Shan Li
The kinetic properties such as diffusivity and viscosity of the metal melt are the foundations to reveal the structure evolutions and the glass formation abilities during solidification of the investigated alloy, thus, to control the microstructures, defects and properties of materials. In this work, ab initio molecular dynamics simulations were utilized to investigate the kinetic and thermodynamic properties and the structural relaxations of Fe-X (X = 10-15 wt% Al, Cr, Mn and Ti, or 1-2wt% B and C) melts under various temperature and external pressure, which are in line with the interested concentration range of multi-component Fe-based alloys. The kinetics and structural relaxations are characterized by mean squared displacement, velocity autocorrelation function and self-intermediate scattering function. The thermodynamics properties including entropy and heat capacity are calculated by combining the vibrational and electronic contributions based on vibrational and electronic density of states. The predicted kinetics and thermodynamics properties under high temperature and pressure agree well with the experimental and theoretical results while the connection among structural relaxations and diffusion are revealed based on the Stokes-Einstein relation and the Hall-Wolynes (HW) relation. This work provides an insight into the structure-property relationships of metal melts, which are essential in the development of advanced multi-component Fe-based alloys.
金属熔体的扩散率和粘度等动力学性质是揭示合金凝固过程中组织演变和玻璃形成能力的基础,从而控制材料的显微组织、缺陷和性能。本文采用从头算分子动力学方法,研究了Fe-X (X = 10- 15wt % Al, Cr, Mn和Ti,或1-2wt% B和C)熔体在不同温度和外部压力下的动力学和热力学性质以及结构弛豫,结果符合多组分铁基合金的兴趣浓度范围。动力学和结构弛豫由均方位移、速度自相关函数和自中间散射函数表征。热力学性质包括熵和热容,是基于态的振动和电子密度结合振动和电子贡献计算的。根据Stokes-Einstein关系和Hall-Wolynes (HW)关系揭示了结构弛豫与扩散之间的联系,并预测了高温高压下的动力学和热力学性质与实验和理论结果吻合较好。这项工作提供了对金属熔体的结构-性能关系的深入了解,这对开发先进的多组分铁基合金至关重要。
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引用次数: 0
Novel Interdiffusion Analysis in Multicomponent Alloys - Part 2: Application to Quaternary, Quinary and Higher Alloys 多组分合金的新型相互扩散分析。第2部分:在四元、五元及更高级合金中的应用
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.179
I. Belova, M. Afikuzzaman, G. Murch
A novel study of analysis interdiffusion in multicomponent alloys is investigated by means of closed form solutions and numerical simulations. Quaternary as well as selected CoCrFeMnNi (HEAs) quinary metallic systems are analysed using one, two and three diffusion couples with the full set of interdiffusion coefficients being calculated. A custom written Matlab fitting program (MFP) is used as the main tool for the simultaneous fitting into multiple composition profiles in both systems. The retrieved interdiffusion matrices are obtained using a newly developed approach that is interlinked with composition vectors, eigenvalues and eigenvector. On average, it can be concluded that the accuracy of the obtained matrices steadily improves with the increase of the number of couples used in the analysis.
采用封闭解和数值模拟的方法研究了多组分合金的分析互扩散问题。采用一、二、三扩散偶分析了四元及选定的CoCrFeMnNi (HEAs)五金属体系,并计算了整套扩散系数。使用自定义编写的Matlab拟合程序(MFP)作为两个系统中同时拟合多个成分轮廓的主要工具。检索到的互扩散矩阵采用了一种由组成向量、特征值和特征向量相关联的新方法。平均而言,可以得出结论,所得矩阵的精度随着分析中使用的对数的增加而稳步提高。
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引用次数: 4
Novel Interdiffusion Analysis in Multicomponent Alloys - Part 1: Application to Ternary Alloys 多组分合金的新型相互扩散分析。第1部分:三元合金的应用
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.161
M. Afikuzzaman, I. Belova, G. Murch
A novel study of interdiffusion analysis in multicomponent alloys is presented. A custom written Matlab fitting program (MFP) is used as the main tool for the present study. The interdiffusion matrices are obtained using a newly developed mathematical approach based on the fitting into the closed form solution for the composition profiles. Overall, the new fitting method gives very good outcomes and allows the probing of multiple solutions (validated by back tests) that exist when a single diffusion couple is used in a multicomponent system. An important finding of the present investigations is that small differences in composition profiles may lead to large differences in the interdiffusion coefficients.
提出了一种新的多组分合金相互扩散分析方法。本研究使用自定义编写的Matlab拟合程序(MFP)作为主要工具。采用一种基于拟合成分分布的封闭形式解的新数学方法获得了相互扩散矩阵。总的来说,新的拟合方法给出了非常好的结果,并允许探测多组分系统中使用单个扩散偶时存在的多个解决方案(通过回测验证)。本研究的一个重要发现是,成分分布的微小差异可能导致相互扩散系数的巨大差异。
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引用次数: 5
Fundamental Core Effects in Transition Metal High-Entropy Alloys: “High-Entropy” and “Sluggish Diffusion” Effects 过渡金属高熵合金的基本核心效应:“高熵”和“缓慢扩散”效应
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.75
A. Mehta, Y. Sohn
High entropy alloys (HEAs) are equimolar multi-principal-element alloys (MPEAs) that are different from traditional solvent-based multicomponent alloys based on the concept of alloy design. Based on initial work by Yeh and co-workers, HEAs were postulated to exhibit four “core” effects: high entropy, sluggish diffusion, lattice distortion, and cocktail effect. Out of these four proposed core effects, “high entropy” and “sluggish diffusion” effects were most debated in the literature as these core effects directly affect the thermodynamic and kinetic understanding of HEAs. The initial work on HEAs by several researchers utilized these effects to indirectly support the experimentally observed “unique” properties, without independent investigation of these core effects. The presumed implications of these core effects resulted in justification or generalization of properties to all HEAs, e.g., all HEAs should exhibit high temperature stability based on high entropy effect, high temperature strength owing to limited grain growth, good diffusion barrier application due to sluggish diffusion kinetics, etc. However, many recent studies have challenged these core effects, and suggested that not all HEAs were observed to exhibit these core effects.
高熵合金(HEAs)是一种不同于传统溶剂型多组分合金的等摩尔多主元素合金(mpea)。基于Yeh及其同事的初步工作,HEAs被假设表现出四种“核心”效应:高熵、缓慢扩散、晶格扭曲和鸡尾酒效应。在这四种核心效应中,“高熵”和“缓慢扩散”效应在文献中争论最多,因为这些核心效应直接影响对HEAs的热力学和动力学理解。几位研究人员对HEAs的初步研究利用了这些效应来间接支持实验观察到的“独特”性质,而没有对这些核心效应进行独立研究。这些核心效应的假定含义导致了对所有HEAs性能的论证或推广,例如,所有HEAs应具有基于高熵效应的高温稳定性,由于有限的晶粒生长而具有高温强度,由于缓慢的扩散动力学而具有良好的扩散屏障应用,等等。然而,最近的许多研究对这些核心效应提出了质疑,并表明并非所有HEAs都表现出这些核心效应。
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引用次数: 10
Kinetic Monte Carlo Simulations for Solid State Ionics: Case Studies with the MOCASSIN Program 固态离子动力学蒙特卡罗模拟:MOCASSIN程序的案例研究
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.117
S. Grieshammer, Sebastian Eisele
Kinetic Monte Carlo simulations are a useful tool to predict and analyze the ionic conductivity in crystalline materials. We present here the basic functionalities and capabilities of our recently published Monte Carlo software for solid state ionics called MOCASSIN, exemplified by simulations of several model systems and real materials. We address the simulation of tracer correlation factors for various structures, the correlation in systems with complex migration mechanisms like interstitialcy or vehicle transport, and the impact of defect interactions on ionic conductivity. Simulations of real materials include a review of oxygen vacancy migration in doped ceria, oxygen interstitial migration in La-rich melilites, and proton conduction in acceptor doped fully hydrated barium zirconate. The results reveal the impact of defect interactions on the ionic conductivity and the importance of the defect distribution. Combinations of these effects can lead to unexpected transport behavior in solid state ionic materials, especially for multiple mobile species. Kinetic Monte Carlo simulations are therefore useful to interpret experimental data which shows unexpected behavior regarding the dependence on temperature and composition.
动力学蒙特卡罗模拟是预测和分析晶体材料中离子电导率的有效工具。我们在这里介绍了我们最近发布的用于固态离子的蒙特卡罗软件MOCASSIN的基本功能和能力,并通过几个模型系统和实际材料的模拟来举例说明。我们解决了各种结构的示踪剂相关因素的模拟,具有复杂迁移机制(如间隙性或车辆运输)的系统中的相关性,以及缺陷相互作用对离子电导率的影响。对真实材料的模拟包括掺杂氧化铈中的氧空位迁移,富la千英石中的氧间隙迁移,以及受体掺杂全水合锆酸钡中的质子传导。结果揭示了缺陷相互作用对离子电导率的影响以及缺陷分布的重要性。这些效应的组合可以导致固态离子材料中意想不到的传输行为,特别是对于多个移动物种。因此,动力学蒙特卡罗模拟有助于解释实验数据,这些数据显示了与温度和成分有关的意外行为。
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引用次数: 0
Techniques of Tracer Diffusion Measurements in Metals, Alloys and Compounds 金属、合金和化合物中示踪剂扩散测量技术
Pub Date : 2021-04-12 DOI: 10.4028/www.scientific.net/DF.29.31
D. Gärtner, L. Belkacemi, V. Esin, F. Jomard, A. Fedotov, J. Schell, J. V. Osinskaya, A. V. Pokoev, C. Duhamel, A. Paul, S. Divinski
Tracer diffusion is one of most reliable techniques for providing basic kinetic data in solids. In the present review, selected direct methods, in particular the radiotracer measurements as a superior technique due to its high sensitivity, Secondary-Ion-Mass-Spectroscopy (SIMS) profiling, X-Ray Diffraction measurements and Rutherford Backscattering Spectrometry are presented and discussed. Special attention is put on the radiotracer technique describing the currently used sectioning techniques in detail with a focus on the experimental applications and complications. The relevant experimental results are exemplary shown. Furthermore, the most recent developments and advances related to the combined tracer/inter-diffusion measurements are highlighted. It is shown that this approach offers possibilities to provide the concentration-dependent tracer diffusion coefficients of the constituting elements in multi-component alloys in high-throughput experiments. Possibilities of estimating the tracer diffusion coefficients following different types of diffusion couple methods in binary and multicomponent systems are briefly introduced. Finally, specificity of SIMS analysis of diffusion in fine-grained materials are carefully analyzed. If applicable, a direct comparison of the results obtained by different techniques is given.
示踪剂扩散是提供固体基本动力学数据的最可靠技术之一。本文介绍并讨论了几种直接方法,特别是由于灵敏度高而具有优势的放射性示踪测量、二次离子质谱(SIMS)谱分析、x射线衍射测量和卢瑟福后向散射光谱法。特别关注放射性示踪技术,详细描述了目前使用的切片技术,重点是实验应用和并发症。给出了相关的实验结果。此外,还强调了与示踪剂/扩散间联合测量有关的最新发展和进展。结果表明,该方法为在高通量实验中提供多组分合金中组成元素的浓度相关示踪扩散系数提供了可能性。简要介绍了在二元和多组分体系中采用不同类型的扩散偶联方法估计示踪剂扩散系数的可能性。最后,仔细分析了SIMS分析在细粒材料中扩散的特异性。在适用的情况下,给出了不同技术所得结果的直接比较。
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引用次数: 8
Influence of Radiation and Chemical Reaction on MHD Casson Nanofluid on a Stretching Sheet 辐射和化学反应对拉伸片上MHD卡森纳米流体的影响
Pub Date : 2020-12-01 DOI: 10.4028/www.scientific.net/DF.28.57
V. Seethamahalakshmi, C. Murthy, G. V. R. Reddy
The influence of Casson nanofluid's participating parameters over a stretched sheet is explored numerically. The fluid momentum equations are transformed to ODEs with suitable dimensional less parameters. Runge-Kutta method of fourth order method is applied. The impact on fields of velocity, temperature and concentration of magnetic, Casson porosity, radiation, Prandtl, Brownian and thermophoresis parameters and chemical reaction parameters are graphically illustrated and discussed qualitatively.
用数值方法探讨了卡森纳米流体参与参数对拉伸薄片的影响。将流体动量方程转化为具有合适的无量纲参数的微分方程。采用四阶龙格-库塔法。对速度场、温度场和磁场浓度场、卡森孔隙度场、辐射场、普朗特尔场、布朗场和热泳参数场以及化学反应参数场的影响进行了图解和定性讨论。
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引用次数: 1
Blowing Ratio Effect on Film Cooling Performance for a Row Holes Installed in Different Trench Configurations 吹气比对不同槽型排孔气膜冷却性能的影响
Pub Date : 2020-12-01 DOI: 10.4028/www.scientific.net/DF.28.65
K. Boualem, A. Azzi
In the present study, a numerical analysis was performed to evaluate the performance of cooling hole embedded in different trenched designs (triangular trench, semi-cylindrical trench and corrugated trench) in improving the film cooling efficiency over a flat plate. These concepts are compared to the rectangular trenched and the traditional cylindrical hole. The commercial software ANSYS CFX 18 was used to conduct a series of required numerical calculations. The centerline and laterally averaged film cooling effectiveness and total pressure loss coefficient for the five cases are analyzed at three blowing ratios, M=0.5, M=1.0 and M=1.5. Results show a uniform coverage is obtained by hole installed in trench. The main result obtained in this paper that the cooling hole with corrugated trench enhance the film cooling effectiveness with less total pressure loss. The main result of this study reveals that the jet installed in the trenches yield a better film cooling effectiveness especially at higher blowing ratios (M≥1).
本文通过数值分析,评价了不同沟槽设计(三角形沟槽、半圆柱形沟槽和波纹沟槽)中嵌入冷却孔对提高平板气膜冷却效率的作用。这些概念与矩形沟槽和传统的圆柱孔进行了比较。利用商业软件ANSYS CFX 18进行了一系列所需的数值计算。在M=0.5、M=1.0和M=1.5三种吹气比下,分析了五种情况下的中心线和横向平均气膜冷却效率和总压损失系数。结果表明,在沟槽中钻孔可获得均匀的覆盖。本文的主要研究结果表明,带波纹沟槽的冷却孔在减小总压损失的情况下提高了气膜冷却效果。本研究的主要结果表明,安装在沟槽中的射流具有更好的气膜冷却效果,特别是在较高的吹气比(M≥1)下。
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引用次数: 1
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Diffusion Foundations
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