Solver-Agnostic Implementation of Atom-Informed Thermal Conductivity Fields in Continuum Heat-Flow Simulations

Abstract

A recent work introduced the Simulator Collection for Atomic-to-Continuum Scales (SCACS) toolkit, a framework for improving finite element predictions of heat flow by mapping atom-resolved thermal conductivity into the stiffness matrix of the Galerkin finite element formulation [Ugwumadu et al., Phys. Rev. Materials 10, 053804 (2026)]. Here, we demonstrate that SCACS-derived conductivity fields are solver-independent and can be transferred to existing continuum simulation platforms. As a proof of concept, we map SCACS-derived conductivity fields from complex silicon structures onto finite element meshes in Abaqus and compare the resulting heat-flow solutions with that obtained using conventional uniform-conductivity assignment within Abaqus. Comparison of the two implementations shows that atom-informed conductivity fields can be incorporated into existing finite element workflows and improve realistic prediction and the accuracy of its solution. This work supports broader efforts to improve the predictive capability of continuum simulations for efficient materials design and property prediction.