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.· Journal of Physical Chemistr...· 0 citations
ReaxKit is presented, a modular Python toolkit for preparing, parsing, analyzing, and managing ReaxFF molecular dynamics simulations, using a separation-of-concerns architecture that distinguishes engine-specific input/output handling, canonical domain data models, scientific analysis, workflow orchestration, presentat...
Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan et al.· 1 citation
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