29 citations · 107 across the 11 of their papers we have counts for
11 papers
Role of electronic thermal transport in amorphous metal recrystallization: a molecular dynamics study
Zachary D. McClure, Samuel Temple Reeve, Alejandro Strachan
Recrystallization of glasses is important in a wide range of applications including electronics and reactive materials. Molecular dynamics (MD) has been used to provide an atomic p…
Multi-task graph neural networks for simultaneous prediction of global and atomic properties in ferromagnetic systems
Massimiliano Lupo Pasini, Pei Zhang, Samuel Temple Reeve +1
We introduce a multi-tasking graph convolutional neural network, HydraGNN, to simultaneously predict both global and atomic physical properties and demonstrate with ferromagnetic m…
Enabling particle applications for exascale computing platforms
Susan M Mniszewski, James Belak, Jean-Luc Fattebert +21
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applic…
Online simulation powered learning modules for materials science
Samuel Temple Reeve, David M. Guzman, Lorena Alzate-Vargas +3
Simulation tools are playing an increasingly important role in materials science and engineering and beyond their well established importance in research and development, these too…
Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies
Samuel Temple Reeve, Alejandro Strachan
Functional uncertainty quantification (FunUQ) was recently proposed to quantify uncertainties in models and simulations that originate from input functions, as opposed to parameter…
Tunability of martensitic behavior through coherent nanoprecipitates and other nanostructures
Samuel Temple Reeve, Karthik Guda Vishnu, Alexis Belessiotis-Richards +1
Molecular dynamics simulations show that coherent precipitates can significantly affect the properties of martensitic transformations in NiAl alloys. The precipitates…