无序系统原子动力学中弦和环的起源

IF 8.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Omar Hussein, Yang Li, Yuri Mishin
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引用次数: 0

摘要

长期以来,人们一直认为,无序结构中的原子动力学,如过冷液体和预熔界面,其特征是原子以准一维原子位移链(弦)及其封闭形式(环)的形式集体重排。在这里,我们通过分子动力学(MD)模拟表明,涉及多个原子的弦不是由单个集体事件形成的。相反,它们表示传播局部密度扰动的轨迹,我们称之为密度。在这条轨迹上的原子除了弦的移动头部(密度)之外,几乎与它们的环境无法区分。密度通过单原子跳跃或2-3个原子的协调重新排列来迁移。模拟结果表明,无序结构的弦与晶体结构的弦具有显著的相似性,其密度集中在点缺陷中。这项工作要求对弦概念进行重要的重新解释,并提出了原子动力学的密度模型。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

The origin of strings and rings in the atomic dynamics of disordered systems

The origin of strings and rings in the atomic dynamics of disordered systems
It has long been believed that the atomic dynamics in disordered structures, such as undercooled liquids and pre-melted interfaces, are characterized by collective atomic rearrangements in the form of quasi-one-dimensional chains of atomic displacements (strings) and their closed forms (rings). Here, we show by molecular dynamics (MD) simulations that strings involving more than a few atoms do not form by a single collective event. Instead, they represent trajectories of propagating local density perturbations, which we call densitons. The atoms on this trajectory are almost indistinguishable from their environments except for the moving head of the string (densiton). A densiton migrates by either single-atom jumps or a concerted rearrangement of 2–3 atoms. The simulations reveal a remarkable similarity between the strings in disordered and crystalline structures, in which the densitons localize into point defects. This work calls for a significant reinterpretation of the string concept and instead proposes a densiton model of the atomic dynamics.
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来源期刊
Acta Materialia
Acta Materialia 工程技术-材料科学:综合
CiteScore
16.10
自引率
8.50%
发文量
801
审稿时长
53 days
期刊介绍: Acta Materialia serves as a platform for publishing full-length, original papers and commissioned overviews that contribute to a profound understanding of the correlation between the processing, structure, and properties of inorganic materials. The journal seeks papers with high impact potential or those that significantly propel the field forward. The scope includes the atomic and molecular arrangements, chemical and electronic structures, and microstructure of materials, focusing on their mechanical or functional behavior across all length scales, including nanostructures.
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