4 citations · 5 across the 9 of their papers we have counts for
7 papers · 1 filter
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…
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…
Changes in Dislocation Punching Behavior Due to Hydrogen-Seeded Helium Bubble Growth in Tungsten
Peter Hatton, Danny Perez, Blas Pedro Uberuaga
The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak f…
A simple model for short-range ordering kinetics in multi-principal element alloys
Anas Abu-Odeh, Bin Xing, Penghui Cao +2
Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, pre…