模拟高多孔陶瓷复合材料导电性的蒙特卡罗方法:内部结构的影响

IF 8.3 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY ACS Applied Materials & Interfaces Pub Date : 2024-11-05 DOI:10.1021/acsami.4c0828710.1021/acsami.4c08287
Daniel Budáč, Vojtěch Miloš, Michal Carda, Martin Paidar*, Karel Bouzek and Jürgen Fuhrmann, 
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引用次数: 0

摘要

多孔陶瓷复合材料在多种应用中发挥着重要作用。这是由于各种材料的组合产生了独特的性能。确定复合材料的性能和结构对其进一步开发和优化至关重要。然而,复合材料分析通常需要复杂、昂贵且耗时的实验工作。数学建模是替代实验方法的有效工具。本研究采用蒙特卡洛三维等效电子电路网络模型,以易于获得的最小输入参数为基础,对高多孔复合材料进行分析。以固体氧化物电池电极为例,本研究主要关注孔隙率为 55% 或更高的材料,其特点是与空隙率较低的材料的行为存在偏差。这项任务是通过在原始蒙特卡洛模型中增加一个定义空隙相凝聚现象的附加参数来完成的。增强型模型可精确模拟孔隙率高达 75% 的实验样品的导电性。利用样品成分、单相特性和实验测定的电导率,该模型允许我们估算材料内部结构的数据。这种方法为研究材料的微观结构提供了一种快速、经济的方法,使我们能够深入了解材料的导电性和导热性等特性。因此,本研究有助于提高预测能力,以了解和优化具有各种技术应用潜力的复合材料的性能。
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A Monte Carlo Approach for Simulating Electrical Conductivity in Highly Porous Ceramic Composites: Impact of Internal Structure

Porous ceramic composites play an important role in several applications. This is due to their unique properties resulting from a combination of various materials. Determination of the composite properties and structure is crucial for their further development and optimization. However, composite analysis often requires complex, expensive, and time-demanding experimental work. Mathematical modeling represents an effective tool to substitute experimental approach. The present study employs a Monte Carlo 3D equivalent electronic circuit network model developed to analyze a highly porous composite on the basis of minimum easily obtainable input parameters. Solid oxide cell electrodes were used as a model example, and this study focuses primarily on materials with a porosity of 55% and higher, characterized by deviation of behavior from those of lower void fraction share. This task is approached by adding to the original Monte Carlo model an additional parameter defining the void phase coalescence phenomenon. The enhanced model accurately simulates electrical conductivity for experimental samples of up to 75% porosity. Using sample composition, single-phase properties, and experimentally determined conductivity, this model allows us to estimate data of the internal structure of the material. This approach offers a rapid and cost-effective method to study material microstructure, providing insights into properties, such as electrical conductivity and heat conductivity. The present research thus contributes to advancing predictive capabilities in understanding and optimizing the performance of composite materials with potential in various technological applications.

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来源期刊
ACS Applied Materials & Interfaces
ACS Applied Materials & Interfaces 工程技术-材料科学:综合
CiteScore
16.00
自引率
6.30%
发文量
4978
审稿时长
1.8 months
期刊介绍: ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.
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