University of Nevada, Reno
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Browsing Chemical and Materials Engineering - Faculty Research by Issue Date
Now showing items 1-20 of 122
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Anisotropic shock response of columnar nanocrystalline Cu
(AIP Publishing, 2010)We perform molecular dynamics simulations to investigate the shock response of idealized hexagonal columnar nanocrystalline Cu, including plasticity, local shear, and spall damage during dynamic compression, release, and ... -
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Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments
(2010 Wiley Periodicals, Inc., 2011)We describe the first principle-based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. We introduce ... -
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Atomistic characterization of stochastic cavitation of a binary metallic liquid under negative pressure
(American Chemical Society, 2011)We demonstrate the stochastic nature of cavitation in a binary metallic liquid Cu46Zr54 during hydrostatic expansion by employing molecular dynamics (MD) simulations using a quantum mechanics (QM)-derived potential. The ... -
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Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials
(American Physical Society, 2011)The fundamental processes in shock-induced instabilities of materials remain obscure, particularly for detonation of energetic materials. We simulated these processes at the atomic scale on a realistic model of a polymer-bonded ... -
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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 ... -
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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 ... -
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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 ... -
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Large-scale molecular dynamics simulations of shock induced plasticity in tantalum single crystals
(AIP Publishing, 2012)We report on large-scale non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression in Ta single crystals. The atomic interactions are modeled via a recently developed and optimized embedded-atom method ... -
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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 ... -
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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 ... -
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Anisotropic shock sensitivity of cyclotrimethylene trinitramine (RDX) from compress-and-shear reactive dynamics
(American Chemical Society, 2012)We applied the compress-and-shear reactive dynamics (CS-RD) simulation model to study the anisotropic shock sensitivity of cyclotrimethylene trinitramine (RDX) crystals. We predict that, for mechanical shocks between 3 and ... -
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Crystallization of liquid Cu nanodroplets on single crystal Cu substrates prefers closest-packed planes regardless of the substrate orientations
(Elsevier, 2012)We report molecular dynamics simulations of thermal spray coating of Cu nanodroplets on Cu substrates with different orientations, and show that the droplets crystallize by adding the closest-packed {111} planes regardless ... -
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Hypervelocity impact Effect of molecules from Enceladus’ plume and Titan’s upper atmosphere on NASA’s Cassini spectrometer from reactive dynamics simulation
(American Physical Society, 2012)The NASA/ESA Cassini probe of Saturn analyzed the molecular composition of plumes emanating from one of its moons, Enceladus, and the upper atmosphere of another, Titan. However, interpretation of this data is complicated ... -
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Predicted optimum composition for the glass-forming ability of bulk amorphous alloys: Application to Cu–Zr–Al
(American Chemical Society, 2012)Metallic glasses have been established to have unique properties such as ductility, toughness, and soft magnetism with promising engineering applications. However, the glass-forming ability (GFA) has not been sufficient ... -
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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, ... -
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Nanometallic glasses: size reduction brings ductility, surface state drives its extent
(American Chemical Society, 2013)We report tensile experiments on Ni80P20 metallic glass samples fabricated via a templated electroplating process and via focused ion beam milling, which differed only in their surface energy states: Ga-ion-irradiated and ... -
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Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials.
(AIP Publishing, 2013)We investigate shock response of single crystal and nanocrystalline pentaerythritol tetranitrate (PETN) with a coarse-grained model and molecular dynamics simulations, as regards mechanical hotspot formation in the absence ... -
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Formation of the N (NO) N (NO) polymer at high pressure and stabilization at ambient conditions
(National Academy of Sciences, 2013)A number of exotic structures have been formed through high-pressure chemistry, but applications have been hindered by difficulties in recovering the high-pressure phase to ambient conditions (i.e., one atmosphere and 300 ... -
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Highly shocked polymer bonded explosives at a nonplanar interface: Hot-spot formation leading to detonation
(American Chemical Society, 2013)We report reactive molecular dynamics simulations using the ReaxFF reactive force field to examine shock-induced hot-spot formation followed by detonation initiation in realistic (2.7 million atoms) models of polymer bonded ... -
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Large-scale molecular simulations of hypervelocity impact of materials
(Elsevier, 2013)We describe the application of the ReaxFF reactive force field with short-range distance-dependent exponential inner wall corrections and the non-adiabatic electron Force Field (eFF) for studying the hypervelocity impact ...
