有限晶界结迁移率数据驱动估计的相场框架

IF 3.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Eisuke Miyoshi , Akinori Yamanaka
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引用次数: 0

摘要

本文提出了一种新的框架,将相场建模与贝叶斯数据同化相结合,用于估计传统实验和计算难以测量的晶界结的有限迁移率。我们提出了一个多相场模型,该模型使用无量纲参数有效地表示三重和四重结的有限迁移率。对于三重结,我们建立了模型参数与物理结迁移率之间的定量相关性。将基于集合卡尔曼滤波的数据同化方法引入到所建立的多相场模型中,从晶粒生长观测中估计多个晶界和结迁移率。通过使用多晶晶粒生长的综合观测数据进行数值测试,我们证明了该框架可以准确地估计广泛的迁移率值,相对误差小于3%,即使对于结迁移率具有强非均匀性的系统也是如此。所提出的框架能够从典型的晶粒生长观察中同时估计晶界和结迁移率,克服了传统测量方法需要专门设计样品的局限性。这项工作为结迁移率的定量表征提供了一种有前途的方法,这对于理解纳米晶体或烧结颗粒的微观结构演变至关重要,传统的无限结迁移率假设是无效的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Phase-field framework for data-driven estimation of finite grain boundary junction mobilities

Phase-field framework for data-driven estimation of finite grain boundary junction mobilities
This paper presents a novel framework for estimating the finite mobilities of grain boundary junctions, which are difficult to measure using conventional experiments and calculations, by coupling phase-field modeling with Bayesian data assimilation. We propose a multi-phase-field model that effectively represents finite mobilities of both triple and quadruple junctions using dimensionless parameters. For triple junctions, we establish a quantitative correlation between the model parameter and physical junction mobility. The ensemble Kalman filter-based data assimilation is incorporated into the developed multi-phase-field model to estimate multiple grain boundary and junction mobilities from grain growth observations. Through numerical testing using synthetic observation data of polycrystalline grain growth, we demonstrate that the framework can accurately estimate wide-ranging mobility values with relative errors of less than 3%, even for systems with strong nonuniformity in junction mobilities. The proposed framework enables simultaneous estimation of the grain boundary and junction mobilities from typical grain growth observation, overcoming the limitations of conventional measurement methods that require specifically designed specimens. This work offers a promising method for the quantitative characterization of junction mobilities, which is crucial for the understanding of microstructural evolution in nanocrystals or sintered particles where the traditional assumption of infinite junction mobility is not valid.
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来源期刊
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
期刊介绍: The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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