144 citations · 1.3k across the 37 of their papers we have counts for
38 papers
Atomistic-Continuum Coupling by Homogenization
Aagashram Neelakandan, Karsten Albe, Bernhard Eidel
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessi…
Accurate Nanoscale Mapping of Electric Fields across Random Grain Boundaries in Polycrystalline Oxides Using Precession-Assisted 4D-STEM
Sangjun Kang, Hyeyoung Cho, Maximilian Töllner +12
Space charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacanc…
Impact of charge transition levels on grain boundary properties in acceptor doped oxide ceramics: A phase-field study
Kai Wang, Sangjun Kang, Mahmoud Serour +8
Advanced doping strategies enable oxide ceramic functionalities by tailoring bulk defect chemistry and space-charge-layer (SCL) behavior at interfaces. Charge transition levels (CT…
Defect thermodynamics of orthorhombic BaInO: First-principles calculations on the role of oxygen dumbbell interstitials
Rachele Sciotto, Karsten Albe
The brownmillerite-type barium indate (BaInO) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry…
Structure-property relations of silicon oxycarbides studied using a machine learning interatomic potential
Niklas Leimeroth, Jochen Rohrer, Karsten Albe
Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-prop…
From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron
Sarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll +10
We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning P…