论文标题

放松在原子界界面上的强兼容性:一致的线性耦合方法简介

Relaxing strong compatibility at atomistic-continuum interface: Introduction to consistent linear coupling method

论文作者

Towhidi, Pouya, Salehi, Manouchehr

论文摘要

在涉及原子 - 连接耦合的并发多尺度方法中最重要的概念是如何定义原子和连续区域之间的关系。一种众所周知的耦合方法,经常用于诸如Quasicontinuum的不同并发多尺度方法中,是强兼容性耦合(SCC)。尽管SCC是一种高度准确的耦合方法,但它限制了网格的生成并限制了计算成本的降低。首先,在本文中,我们在准静态问题的连续性力学背景下通过界面解释了耦合模型的概念。然后,将SCC放松以克服以下方法中的缺点:表面近似方法和力近似方法。基于后者,我们开发了一种称为一致线性耦合(CLC)的全新耦合方法。总体而言,与表面和力近似方法一致引入了六个不同的耦合方案。比较这些方案,以求解铝基板和钻石半球之间的准静态3D弹性纳米级接触。数值结果表明,与表面近似方案相比,基于CLC的方案更准确。此外,我们证明,通过降低接口元素的大小,CLC的准确性会收敛到甚至超过SCC的准确性,但仍有明显较小的计算成本。换句话说,与SCC相反,CLC的准确性是可调的,并且可以优化与计算成本和准确性成正比。最后,我们概述了CLC如何通过消除幽灵力量来使原子界界面附近的一致性的想法。具有有限相互作用的一维原子链的能量被放松以验证CLC方法。

The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in different concurrent multiscale methods such as Quasicontinuum is the strong compatibility coupling (SCC). Although the SCC is a highly accurate coupling method, it constrains the mesh generation and restricts the reduction of computational cost. In this paper, first, we explain the notion of coupling models through the interface in the context of continuum mechanics for quasi-static problems. Then, the SCC is relaxed to overcome the downsides in the following approaches: a surface approximation approach and a force approximation approach. Based on the latter, we develop a brand new coupling method called consistent linear coupling (CLC). Overall, six different coupling schemes are introduced in line with the surface and force approximation approaches. The schemes are compared in terms of solving quasi-static 3D elastic nanoscale contact between an aluminum substrate and a diamond semi-sphere. Numerical results reveal that the CLC-based schemes are more accurate when compared with the surface approximation schemes. Furthermore, we demonstrate that by decreasing the size of interface elements, the accuracy of the CLC converges to and even exceeds the accuracy of SCC, but nevertheless with significantly less computational cost. In other words, in contrast to the SCC, the accuracy of the CLC is tunable, and it can be optimized proportional to the computational cost and accuracy. Finally, we sketch the idea of how the CLC can make the consistency near the atomistic-continuum interface by eliminating ghost forces. The energy of a one-dimensional atomic chain with a finite range of interaction is relaxed to validate the CLC method.

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