Tianchen Hu

Mark C. Messner, Tianchen Hu, Tianju Chen

Stiff systems of ordinary differential equations (ODEs) and sparse training data are common in scientific problems. This paper describes efficient, implicit, vectorized methods for integrating stiff systems of ordinary differential equations through time and calculating parameter gradients with the adjoint method. The main innovation is to vectorize the problem both over the number of independent times series and over a batch or "chunk" of sequential time steps, effectively vectorizing the assembly of the implicit system of ODEs. The block-bidiagonal structure of the linearized implicit system for the backward Euler method allows for further vectorization using parallel cyclic reduction (PCR). Vectorizing over both axes of the input data provides a higher bandwidth of calculations to the computing device, allowing even problems with comparatively sparse data to fully utilize modern GPUs and achieving speed ups of greater than 100x, compared to standard, sequential time integration. We demonstrate the advantages of implicit, vectorized time integration with several example problems, drawn from both analytical stiff and non-stiff ODE models as well as neural ODE models. We also describe and provide a freely available open-source implementation of the methods developed here.

Cheng-Hau Yang, Mark C. Messner, Tianchen Hu

The accurate simulation of interface-dominated solid mechanics problems on complex microstructures remains challenging, particularly when interface-fitted quadrilateral or hexahedral meshes are difficult to generate. We extend the shifted boundary method (SBM) to cohesive-zone formulations and introduce the Shifted Cohesive Zone Method (SCZM), with applications to crystal plasticity on non-interface-fitted meshes. By shifting the enforcement of traction-separation laws from the true interface to a nearby surrogate interface, SCZM enables the use of standard finite element spaces while avoiding the meshing burden associated with interface-conformal discretizations. We present a simplified SCZM weak form defined on the surrogate interface, leading to a straightforward implementation of the nonlinear residual and consistent tangent matrix. The method is implemented in the open-source MOOSE framework and coupled with constitutive models from NEML2, enabling simulations with linear elasticity, multiple traction-separation laws, and history-dependent crystal plasticity. We further develop a geometry-aware, PCA-enhanced point classification algorithm to accelerate surrogate-domain construction. Verification and benchmark studies in two and three dimensions demonstrate that SCZM achieves first-order convergence for non-interface-fitted interface problems and closely matches interface-fitted reference solutions in terms of reaction forces, surface energy release, deformation, stress fields, and damage evolution. These results indicate that SCZM provides an accurate and efficient framework for modeling interface mechanics in complex microstructures without requiring interface-fitted meshes.