5 papers
Statistical Mechanics of Thermal Diffusion in Rough Energy Landscapes
Soham Chattopadhyay, Blas P. Uberuaga
Starting from a variational principle for mass transport, we present a broadly applicable statistical framework describing thermal diffusion in complex solids. We show that microsc…
Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
Akhil Reddy Peeketi, Blas P Uberuaga, Travis E Jones
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflect…
Critical Disconnect Between Structural and Electronic Recovery in Amorphous GaAs during Recrystallization
Ellis Rae Kennedy, Adric Jones, Yongqiang Wang +6
Understanding the evolution of structure and functionality through amorphous to crystalline phase transitions is critical for predicting and designing devices for application in ex…
Grain Boundary Anisotropy and Its Influence on Helium Bubble Nucleation, Growth, and Decohesion in Polycrystalline Iron
Yang Zhang, Peter Hatton, Blas P. Uberuaga +1
The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for ra…
Hop-Decorate: An Automated Atomistic Workflow for Generating Defect Transport Data in Chemically Complex Materials
Peter Hatton, Blas Pedro Uberuaga, Danny Perez
Chemically complex materials (CCMs) exhibit extraordinary functional properties but pose significant challenges for atomistic modeling due to their vast configurational heterogenei…