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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…
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…
Best of Both Worlds: Enforcing Detailed Balance in Machine Learning Models of Transition Rates
Anjana Anu Talapatra, Anup Pandey, Matthew S. Wilson +4
The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation…