Sulfurization of MoO 3 in the Chemical Vapor Deposition Synthesis of MoS 2 Enhanced by an H 2 S/H 2 Mixture
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Hong, Sungwook↗
Engineering topics
Hong, Sungwook
Publications and source records attributed to Hong, Sungwook.
Unveiling oxidation mechanism of bulk ZrS2
Abstract Transition metal dichalcogenides have shown great potential for next-generation electronic and optoelectronic devices. However, native oxidation remains a major issue in achieving their long-term stability, especially for Zr-containing materials such as ZrS 2 . Here, we develop a first principles-informed reactive forcefield for Zr/O/S to study oxidation dynamics of ZrS 2 . Simulation results reveal anisotropic oxidation rates between (210) and (001) surfaces. The oxidation rate is highly dependent on the initial adsorption of oxygen molecules on the surface. Simulation results also provide reaction mechanism for native oxide formation with atomistic details. Graphic Abstract
Yang, Liqiu↗
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.
97 MATHEMATICS AND COMPUTING↗