Local Structures of Ex-Solved Nanoparticles Identified by Machine-Learned Potentials
In this study, we identify the local structures of ex-solved nanoparticles using machine-
learned potentials (MLPs). We develop a method for training machine-learned potentials by …
learned potentials (MLPs). We develop a method for training machine-learned potentials by …
Fluoride-Ion Conduction by Synergic Rotation of the Anion Sublattice for Tl4.5SnF8.5 Analogues
T Takami, N Yasufuku, M Ivonina, T Tada… - Chemistry of …, 2024 - ACS Publications
Fluoride-ion conductors have attracted great attention as solid electrolytes for all-solid-state
fluoride-ion batteries with high energy densities surpassing those of conventional lithium-ion …
fluoride-ion batteries with high energy densities surpassing those of conventional lithium-ion …
Disorder-Dependent Li Diffusion in Li6PS5Cl Investigated by Machine-Learning Potential
Solid-state electrolytes with argyrodite structures, such as Li6PS5Cl, have attracted
considerable attention due to their superior safety compared to liquid electrolytes and higher …
considerable attention due to their superior safety compared to liquid electrolytes and higher …
Atomistic Simulation of HF Etching Process of Amorphous Si3N4 Using Machine Learning Potential
An atomistic understanding of dry-etching processes with reactive molecules is crucial for
achieving geometric integrity in highly scaled semiconductor devices. Molecular dynamics …
achieving geometric integrity in highly scaled semiconductor devices. Molecular dynamics …
Modified Activation-Relaxation Technique (ARTn) Method Tuned for Efficient Identification of Transition States in Surface Reactions
Exploring potential energy surfaces (PES) is essential for unraveling the underlying
mechanisms of chemical reactions and material properties. While the activation-relaxation …
mechanisms of chemical reactions and material properties. While the activation-relaxation …
Data-efficient multi-fidelity training for high-fidelity machine learning interatomic potentials
J Kim, J Kim, J Kim, J Lee, Y Park, Y Kang… - arXiv preprint arXiv …, 2024 - arxiv.org
Machine learning interatomic potentials (MLIPs) are used to estimate potential energy
surfaces (PES) from ab initio calculations, providing near quantum-level accuracy with …
surfaces (PES) from ab initio calculations, providing near quantum-level accuracy with …