准稳态下多组分析出物的混合模式生长

Tohid Naseri, Daniel Larouche, Rémi Martinez, Francis Breton
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引用次数: 5

摘要

建立了菲克第二定律的精确解析解,并将其应用于准平稳状态下以恒定偏心率生长的多组分椭球相的混合模式生长。如果假设标称组成、平衡浓度和材料性质恒定,则该溶液是精确的,并且可以应用于没有组分数量限制的化合物。将该溶液与扩散控制应用软件计算的溶液进行了比较,发现只需知道标称组成、完全平衡浓度和扩散系数就可以确定界面处的溶质浓度。在混合模式模型中,由于寻找替代联络线而进行的热力学计算被证明是无用的。由此看来,即使界面具有非常高的迁移率,寻找替代连接线在计算上也是适得其反的。考虑运动界面不处于平衡状态,可以得到一种更有效的计算方案。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Mixed-mode growth of a multicomponent precipitate in the quasi-steady state regime

An exact analytical solution of the Fick’s second law was developed and applied to the mixed-mode growth of a multicomponent ellipsoidal precipitate growing with constant eccentricities in the quasi-stationary regime. The solution is exact if the nominal composition, equilibrium concentrations and material properties are assumed constant, and can be applied to compounds having no limitations in the number of components. The solution was compared to the solution calculated by a diffusion-controlled application software and it was found that the solute concentrations at the interface can be determined knowing only the nominal composition, the full equilibrium concentrations and the coefficients of diffusion. The thermodynamic calculations owing to find alternative tie-lines are proven to be useless in the mixed-mode model. From this, it appears that the search of alternative tie-lines is computationally counterproductive, even when the interface has a very high mobility. A more efficient computational scheme is possible by considering that a moving interface is not at equilibrium.

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期刊介绍: Journal of Materials Science: Materials Theory publishes all areas of theoretical materials science and related computational methods. The scope covers mechanical, physical and chemical problems in metals and alloys, ceramics, polymers, functional and biological materials at all scales and addresses the structure, synthesis and properties of materials. Proposing novel theoretical concepts, models, and/or mathematical and computational formalisms to advance state-of-the-art technology is critical for submission to the Journal of Materials Science: Materials Theory. The journal highly encourages contributions focusing on data-driven research, materials informatics, and the integration of theory and data analysis as new ways to predict, design, and conceptualize materials behavior.
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