Comparative study of multiscale computational strategies for materials with discrete microstructures

TL;DR

This paper compares two multiscale computational strategies for materials with discrete microstructures, evaluating their accuracy and efficiency in modeling phenomena like dislocation dynamics and crack propagation.

Contribution

It provides a comprehensive comparison of the Quasicontinuum method and an embedded cohesive zone continuum model for discrete microstructure simulation.

Findings

Continuum models with cohesive zones are efficient but may miss unexpected behaviors.

Quasicontinuum method offers higher accuracy and flexibility.

Trade-offs between computational cost and modeling fidelity are demonstrated.

Abstract

The evolution of local defects such as dislocations and cracks often determines the performance of engineering materials. For a proper description and understanding of these phenomena, one needs to descend to a very small scale, at which the discreteness of the material emerges. Fully-resolved discrete numerical models often suffer from excessive computing expenses when used for application-scale considerations. More efficient multiscale simulation procedures are thus called for, capable of capturing the most significant microscopic phenomena while being computationally tractable. Two broad classes of methods are available in the literature. The first class considers the fully-resolved discrete system, which is subsequently reduced through suitable mathematical tools such as projection and reduced integration. The second class first homogenizes the discrete system into an equivalent continuum formulation, into which the main phenomena are added through specific enrichments. This paper provides a thorough comparison of the two different modeling philosophies in terms of their theory, accuracy, and performance. To this goal, two typical representatives are adopted: the Quasicontinuum method for the first class, and an effective continuum with an embedded cohesive zone model for the second class. Two examples are employed to demonstrate capabilities and limitations of both approaches: dislocation propagation and pile-up against a coherent phase boundary, and a three-point bending test of a concrete specimen with crack propagation. In both cases, the accuracy of the two methods is compared against the fully-resolved discrete reference model. It is shown that whereas continuum models with embedded cohesive zones offer good performance to accuracy ratios, they might fail to capture unexpected mechanical behavior. The Quasicontinuum method offers more flexibility at a higher computational cost.