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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 ...
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 ...
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 ...
Shock-induced consolidation and spallation of Cu nanopowders
(AIP Publishing, 2012)
A useful synthesis technique, shock synthesis of bulk nanomaterials from nanopowders, is explored here with molecular dynamics simulations. We choose nanoporous Cu (∼11 nm in grain size and 6% porosity) as a representative ...
Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates
(AIP Publishing, 2012)
We show that single component metallic glasses can be synthesized by thermal spray coating of nanodroplets onto an amorphous substrate. We demonstrate this using molecular dynamics simulations of nanodroplets up to 30 nm ...
Shock response of a model structured nanofoam of Cu
(AIP Publishing, 2013)
Using large-scale molecular dynamics simulations, we investigate shock response of a model Cu nanofoam with cylindrical voids and a high initial porosity (50% theoretical density), including elastic and plastic deformation, ...