arXiv subjects

R. M. Tutchton

Publications and source records attributed to R. M. Tutchton.

3 recordsLinked to original sources

arXiv2026

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

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.

cond-mat.mtrl-sci↗

arXiv2026

Real-Space Mapping of Electronic Conductivity in Complex Materials

We introduce KuboMap, a real-space representation of electronic conductivity derived from the Kubo-Greenwood formula. KuboMap defines a nonnegative conductivity density whose spatial integral recovers the total conductivity and whose form is guided by Mott's picture of transport through spatially overlapping electronic states. This construction provides a direct map of the transport-active regions of a material. Applied to aluminum, KuboMap recovers an extended metallic conduction network. Applied to amorphous silicon, it distinguishes an insulating defect-free network from a defective structure in which localized near-Fermi states form connected hopping-like pathways. In silicon-oxides, it captures the loss of conduction as increasing oxygen content disrupts Silicon-rich transport networks. KuboMap provides a physically transparent route from Kubo--Greenwood conductivity to real-space transport pathways in complex materials.

cond-mat.mtrl-sci↗

arXiv2026

Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity

Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green-Kubo thermal conductivity. We introduce a new toolkit, the Simulator Collection for Atomic-to-Continuum Scales (SCACS), which uses a graph neural network to predict SPTC on large atomic structures, coarse-grain these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This innovation demonstrates a novel and general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.

cond-mat.mtrl-sci↗