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Author

Anirban Phukan

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Open access Aug 2026

Atomistic Insights into SiC Sublimation and Temperature-Dependent Vapor Composition by ReaxFF Molecular Dynamics Simulations

We developed a ReaxFF force field for silicon carbide (SiC), specifically parametrized to capture complex, temperature-dependent vapor compositions during sublimation. ReaxFF molecular dynamics (MD) simulations of crystalline SiC at 3000–4500 K revealed a diverse range of vapor species─including SiC2, Si, Si2C, Si2C2...

Yun Kyung Shin, Ga-Un Jeong, Mengyi Wang et al. · 0 citations
Preprint Sep 2026

ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations

Empirical reactive force field (RFF) molecular dynamics enables atomistic simulation of bond breaking, bond formation, charge redistribution, and structural evolution in chemically complex systems. The ReaxFF method is arguably the most popular and transferable of the currently available RFF methods. However, routine u...

Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan et al. · 1 citation

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