10 papers
Solver-Agnostic Implementation of Atom-Informed Thermal Conductivity Fields in Continuum Heat-Flow Simulations
W. Downs, C. Ugwumadu, M. Ali +1
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-…
Real-Space Mapping of Electronic Conductivity in Complex Materials
C. Ugwumadu, D. A. Drabold, R. M. Tutchton
We introduce KuboMap, a real-space representation of electronic conductivity derived from the Kubo-Greenwood formula. KuboMap defines a nonnegative conductivity density whose spati…
Gaunt and Breit Two-electron contributions to Mean-field Transformations and Fine Structure Splitting
Luca Murg, Christopher Lane, Roxanne M. Tutchton
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects…
Temperature dependence of electronic conductivity from ab initio thermal simulation
Ridwan Hussein, Chinonso Ugwumadu, Kishor Nepal +3
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic dens…
Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity
C. Ugwumadu, D. A. Drabold, R. M. Tutchton
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Her…
Atomistic modeling of uranium monocarbide with a machine learning interatomic potential
Lorena Alzate-Vargas, Kashi N. Subedi, Roxanne M. Tutchton +3
Uranium monocarbide (UC) is an advanced ceramic fuel candidate due to its superior uranium density and thermal conductivity compared to traditional fuels. To accurately model UC at…