A closed-form energy expression ensuring consistency in the atomistic-continuum coupling: A one-dimensional atomic chain study

IF 3.2 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Pouya Towhidi, Manouchehr Salehi
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引用次数: 0

Abstract

It is well known that coupling atomistic and continuum domains introduces inconsistencies near the interface. These inconsistencies manifest as nonphysical forces, known as “ghost forces,” which can lead to significant errors in the solution. In this paper, we propose a novel approach to achieve a consistent atomistic-continuum interface for the quasicontinuum method, applicable to two-body potentials with unlimited range of interaction. To this end, artificial nodes and elements are introduced located at specified positions, and appropriate constraints are applied. We show that in this way, not only ghost forces are eliminated but also the energy remains compatible through the interface. The method is applied to model surface effect and void defect in static problems, as well as to simulate wave propagation. The results demonstrate that the approach substantially improves accuracy in both static and dynamic problems.
确保原子-连续体耦合一致性的封闭形式能量表达式:一维原子链研究
众所周知,耦合原子和连续域会在界面附近引入不一致性。这些不一致表现为非物理力,称为“幽灵力”,这可能导致解决方案中的重大错误。在本文中,我们提出了一种新的方法来实现准连续介质方法的一致原子-连续介质界面,适用于具有无限相互作用范围的两体势。为此,在指定位置引入人工节点和元素,并施加适当的约束。我们表明,这样不仅消除了鬼力,而且能量通过界面保持兼容。该方法用于模拟静力问题中的表面效应和空洞缺陷,以及模拟波的传播。结果表明,该方法大大提高了静态和动态问题的精度。
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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来源期刊
Forces in mechanics
Forces in mechanics Mechanics of Materials
CiteScore
3.50
自引率
0.00%
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0
审稿时长
52 days
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