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

Abstract

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.