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Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2, 4, 6-triamino-1, 3, 5-triazine-1, 3, 5-trioxide (MTO) and 2, 4, 6-trinitro-1, 3, 5-triazine-1, 3, 5-trioxide (MTO3N), promising green energetic materials
(Royal Society of Chemistry, 2015)
Klapötke and co-workers recently designed two new materials, 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), envisioned as candidates for green high-energy ...
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1, 3, 4, 6-Tetranitrooctahydroimidazo-[4, 5-d] imidazole] from Quantum Molecular Dynamics Simulations
(American Chemical Society, 2015)
We investigated the initial chemical reactions of BCHMX [cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole] with the following procedure. First we used density functional theory molecular dynamics simulations (DFT-MD) ...
Prediction of the crystal packing of di‐tetrazine‐tetroxide (DTTO) energetic material
(John Wiley & Sons, Inc., 2016)
Previous calculations suggested that di‐tetrazine‐tetroxide (DTTO), aka tetrazino‐tetrazine‐tetraoxide, might have a particularly large density (2.3 g/cm3) and high energy release (8.8 kJ/kg), but it has not yet been ...
Atomic structure and mechanical response of coincident stacking faults in boron suboxide
(Materials Research Letters, 2019)
We report the atomic structure of coincident stacking faults (SFs) in superhard boron suboxide (B6O) by combining annular bright field scanning transmission electron microscopy and quantum mechanics (QM) simulations. ...
Grain boundary sliding and amorphization is responsible for the reverse Hall-Petch relation in superhard nanocrystalline boron carbide
(American Physical Society, 2018)
The recent observation of the reverse Hall-Petch relation in nanocrystalline ceramics offers a possible pathway to achieve enhanced ductility for traditional brittle ceramics via the nanosize effect, just as nanocrystalline ...
Shock compression and spallation of single crystal tantalum
(AIP Publishing, 2012)
We present molecular dynamics simulations of shock-induced plasticity and spall damage in single crystal Ta described by a recently developed embedded-atom-method (EAM) potential and a volumedependent qEAM potential. We ...
Dual Functions of Water in Stabilizing Metal-Pentazolate Hydrates [M (N5) 2 (H2O) 4]· 4H2O (M= Mn, Fe, Co, and Zn) High-Energy-Density Materials
(American Chemical Society, 2018)
High-energy-density materials (HEDMs) containing the cyclo-pentazole anion (cyclo-N5) are highly desirable due to the release of more energy and being environmentally more friendly than conventional HEDMs. However, the ...
Erratum: Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations [Phys. Rev. B 88, 134101 (2013)]
(American Physical Society, 2014)
We report on large-scale nonequilibrium molecular dynamics simulations of shock wave compression in tantalum single crystals. Two new embedded atom method interatomic potentials of Ta have been developed and optimized by ...
Deformation and spallation of shocked Cu bicrystals with Σ3 coherent and symmetric incoherent twin boundaries
(American Physical Society, 2012)
We perform molecular dynamics simulations of Cu bicrystals with two important grain boundaries (GBs), 3
coherent twin boundaries (CTB), and symmetric incoherent twin boundaries (SITB) under planar shock wave
loading. It ...
Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation
(AIP Publishing, 2012)
We investigate with molecular dynamics the dynamic response of Cu bicrystals with a special asymmetric grain boundary (GB), (111)//(112)〈110〉, and its dependence on the loading directions. Shock loading is applied along ...