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Sungwook Hong

Publications and source records attributed to Sungwook Hong.

3 recordsLinked to original sources

CNN-based TEM image denoising from first principles

Transmission electron microscope (TEM) images are often corrupted by noise, hindering their interpretation. To address this issue, we propose a deep learning-based approach using simulated images. Using density functional theory calculations with a set of pseudo-atomic orbital basis sets, we generate highly accurate ground truth images. We introduce four types of noise into these simulations to create realistic training datasets. Each type of noise is then used to train a separate convolutional neural network (CNN) model. Our results show that these CNNs are effective in reducing noise, even when applied to images with different noise levels than those used during training. However, we observe limitations in some cases, particularly in preserving the integrity of circular shapes and avoiding visible artifacts between image patches. To overcome these challenges, we propose alternative training strategies and future research directions. This study provides a valuable framework for training deep learning models for TEM image denoising.

cond-mat.mtrl-sci

Growth kinetics and atomistic mechanisms of native oxidation of ZrS$_x$Se$_{2-x}$ and MoS$_2$ crystals

A thorough understanding of native oxides is essential for designing semiconductor devices. Here we report a study of the rate and mechanisms of spontaneous oxidation of bulk single crystals of ZrS$_x$Se$_{2-x}$ alloys and MoS$_2$. ZrS$_x$Se$_{2-x}$ alloys oxidize rapidly, and the oxidation rate increases with Se content. Oxidation of basal surfaces is initiated by favorable O$_2$ adsorption and proceeds by a mechanism of Zr-O bond switching, that collapses the van der Waals gaps, and is facilitated by progressive redox transitions of the chalcogen. The rate-limiting process is the formation and out-diffusion of SO$_2$. In contrast, MoS$_2$ basal surfaces are stable due to unfavorable oxygen adsorption. Our results provide insight and quantitative guidance for designing and processing semiconductor devices based on ZrS$_x$Se$_{2-x}$ and MoS$_2$, and identify the atomistic-scale mechanisms of bonding and phase transformations in layered materials with competing anions.

cond-mat.mtrl-sci

EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics

Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or more properties. We present EZFF, a lightweight Python library for parameterization of several types of interatomic forcefields implemented in several molecular dynamics engines against multiple objectives using genetic-algorithm-based global optimization methods. The EZFF scheme provides unique functionality such as the parameterization of hybrid forcefields composed of multiple forcefield interactions as well as built-in quantification of uncertainty in forcefield parameters and can be easily extended to other forcefield functional forms as well as MD engines.

physics.comp-ph