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- W1903506508 abstract "We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first‐principles density functional theory (DFT). Lattice parameters of PETN I, the ground state structure at ambient conditions, is obtained by ReaxFF and two different density functional methods (plane wave and LCAO pseudopotential methods) and compared with experiment. Calculated energetics and isothermal equation of state (EOS) upon hydrostatic compression obtained by DFT and ReaxFF are both in good agreement with available experimental data. Our calculations of the hydrostatic EOS at zero temperature are extended to high pressures up to 50 GPa. The anisotropic characteristics of PETN upon uniaxial compression were also calculated by both ReaxFF and DFT." @default.
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- W1903506508 date "2006-01-01" @default.
- W1903506508 modified "2023-09-27" @default.
- W1903506508 title "Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies" @default.
- W1903506508 doi "https://doi.org/10.1063/1.2263387" @default.
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