13 papers
An Ontology for Machine Learning Interatomic Potentials
Daniel Hernández, Jong Hyun Jung, Yuji Ikeda +11
Machine learning interatomic potentials (MLIPs) approximate quantum-mechanical energies and forces---conventionally computed by density functional theory (DFT) or wave-function met…
Microstructural Insights into Fast Ion Transport in Solid Electrolytes via Multiscale Modeling
Yongliang Ou, Lena Scholz, Sanath Keshav +7
Improving solid electrolytes is critical for high-performance all-solid-state batteries, yet the microstructural features that enable fast ion transport remain poorly understood. H…
Machine learning via artificial neural networks coupled with density functional theory and experiments for thermodynamic optimization of high-entropy alloys for hydrogen storage at room temperature
Shivam Dangwal, Pranav Kumar, Yuji Ikeda +2
High-entropy alloys (HEAs) have received considerable attention for hydrogen storage because of their compositional flexibility; however, designing HEAs with optimal thermodynamics…
Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
Xiang Xu, Fritz Körmann, Sergiy Divinski +2
Using B2 MoTa, the strongest B2 former among group V/VI refractory binaries, as a model system, we compute temperature-dependent Gibbs energies of formation of vacancies and antisi…
An experimentally validated end-to-end framework for operando modeling of intrinsically complex metallosilicates
Jong Hyun Jung, Tom Schächtel, Yongliang Ou +5
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges rel…
Hydrogen uptake and hydride formation in AlCoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study
Fritz Körmann, Yuji Ikeda, Konstantin Glazyrin +9
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We co…