94 citations · 131 across the 5 of their papers we have counts for
5 papers
Microscopic mechanism of structural and volume relaxation below glass transition temperature in a soda-lime silicate glass revealed by Raman spectroscopy and its first principle calculations
Taisuke Suzuki, Yuya Hamada, Masahiro Shimizu +3
To elucidate the atomistic origin of volume relaxation in soda-lime silicate glass annealed below the glass transition temperature (Tg), the experimental and calculated Raman spect…
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
Aik Rui Tan, Shingo Urata, Samuel Goldman +2
Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are…
Modeling Short-Range and Three-Membered Ring Structures in Lithium Borosilicate Glasses using Machine Learning Potential
Shingo Urata
Lithium borosilicate (LBS) glass is a prototypical lithium-ion conducting oxide glasses available for an all-solid state buttery. Nevertheless, the atomistic modeling of LBS glass…
Graph theory-based structural analysis on density anomaly of silica glass
Aik Rui Tan, Shingo Urata, Masatsugu Yamada +1
Analyzing the atomic structure of glassy materials is a tremendous challenge both experimentally and computationally, and the lack of direct, detailed insights into glass structure…
Coupling Finite Element Method with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) for Hierarchical Multiscale Simulations
Takahiro Murashima, Shingo Urata, Shaofan Li
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecula…