Overdamped langevin dynamics simulations of grain boundary motion

Carolina Baruffi, Alphonse Finel, Yann Le Bouar, Brigitte Bacroix, Oguz Umut Salman
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引用次数: 12

Abstract

Macroscopic properties of structural materials are strongly dependent on their microstructure. However, the modeling of their evolution is a complex task because of the mechanisms involved such as plasticity, recrystallization, and phase transformations, which are common processes taking place in metallic alloys. This complexity led to a growing interest in atomistic simulations formulated without any auxiliary hypotheses beyond the choice of interatomic potential. In this context, we propose here a model based on an overdamped stochastic evolution of particles interacting through inter-atomic forces. The model settles to the correct thermal equilibrium distribution in canonical and grand-canonical ensembles and is used to study the grain boundary migration. Finally, a comparison of our results with those obtained by molecular dynamics shows that our approach reproduces the complex atomic-scale dynamics of grain boundary migration correctly.

Abstract Image

晶界运动的过阻尼朗格万动力学模拟
结构材料的宏观性能在很大程度上取决于其微观结构。然而,它们的演化建模是一项复杂的任务,因为涉及到塑性、再结晶和相变等机制,这些都是发生在金属合金中的常见过程。这种复杂性导致人们对原子模拟越来越感兴趣,除了原子间势的选择之外,没有任何辅助假设。在这种情况下,我们提出了一个基于粒子通过原子间力相互作用的过阻尼随机演化的模型。该模型在正则系综和大正则系综中得到了正确的热平衡分布,并用于研究晶界迁移。最后,与分子动力学结果的比较表明,我们的方法正确地再现了晶界迁移的复杂原子尺度动力学。
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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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