Reactive force field simulations of silicon clusters
نویسندگان
چکیده
منابع مشابه
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems
Adri C. T. van Duin,† Alejandro Strachan,‡ Shannon Stewman,‡ Qingsong Zhang,‡ Xin Xu,‡ and William A. Goddard, III*,‡ Department of Fossil Fuels and EnVironmental Geochemistry, Drummond Building, UniVersity of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), DiVision of Chemistry and Chemical Engineering, California...
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Carlos F. Sanz-Navarro,† Per-Olof Åstrand,† De Chen,‡ Magnus Rønning,‡ Adri C. T. van Duin,§ Jonathan E. Mueller,§ and William A. Goddard III§ Department of Chemistry, Norwegian UniVersity of Science and Technology (NTNU), 7491 Trondheim, Norway, Department of Chemical Engineering, Norwegian UniVersity of Science and Technology (NTNU), 7491 Trondheim, Norway, and Materials and Process Simulatio...
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In this paper a new interatomic potential based on the Kieffer force field and designed to perform molecular dynamics (MD) simulations of carbon deposition on silicon surfaces is implemented. This potential is a third-order reactive force field that includes a dynamic charge transfer and allows for the formation and breaking of bonds. The parameters for Si-C and C-C interactions are optimized u...
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First-principles-based force fields prepared from large quantum mechanical data sets are now the norm in predictive molecular dynamics simulations for complex chemical processes, as opposed to force fields fitted solely from phenomenological data. In principle, the former allow improved accuracy and transferability over a wider range of molecular compositions, interactions, and environmental co...
متن کاملNUMERICAL SIMULATIONS OF THE PHASE TRANSITIONS IN CLUSTERS
We have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming Lennard-Jones interatomic pair potential. Calculations are performed by DAP parallel computer. The results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. It is shown that all the main features of the bulk phase transitions are e...
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ژورنال
عنوان ژورنال: Advances in Physics: X
سال: 2019
ISSN: 2374-6149
DOI: 10.1080/23746149.2019.1634487