University of Nevada, Reno
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Browsing Chemical and Materials Engineering by Title
Now showing items 1-20 of 122
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Adsorption and decomposition of HMX and CL?20 on Al (111) surface by DFT investigation
(John Wiley & Sons, Inc., 2016)The adsorption and decomposition of HMX and CL?20 molecules on the Al(111) surface were investigated by the generalized gradient approximation of density functional theory. The calculations employed a supercell (6?×?6?×?3) ... -
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Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (dihydroxylammonium 5, 5'-bistetrazole-1, 1'-diolate) Single Crystals: From Large-Scale Molecular-dynamics Simulations
(American Chemical Society, 2015)Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized energetic material with high energy storage, low impact sensitivity, and low toxicity. These features make it a viable candidate to replace ... -
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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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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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Asymmetric twins in boron rich boron carbide
(Royal Society of Chemistry, 2018)Twin boundaries (TBs) play an essential role in enhancing the mechanical, electronic and transport properties of polycrystalline materials. However, the mechanisms are not well understood. In particular, we considered that ... -
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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. ... -
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Atomic-level understanding of “asymmetric twins” in boron carbide
(American Physical Society, 2015)Recent observations of planar defects in boron carbide have been shown to deviate from perfect mirror symmetry and are referred to as “asymmetric twins.” Here, we demonstrate that these asymmetric twins are really phase ... -
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Atomistic calculations of surface and interfacial energies of Mg17Al12-Mg system
(2018)It is well known that precipitation hardening in magnesium (Mg) alloys is far less effective than in aluminum alloys. Thus, it is important to understand the surface and interfacial structure and energetics between ... -
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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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Atomistic explanation of brittle failure of thermoelectric skutterudite cosb3
(American Chemical Society, 2016)Skutterudites based on CoSb3 have high thermoelectric efficiency, but the low fracture strength is a serious consideration for commercial applications. To understand the origin of the brittleness in CoSb3, we examine the ... -
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Atomistic explanation of shear-induced amorphous band formation in boron carbide
(American Physical Society, 2014)Boron carbide (B4C) is very hard, but its applications are hindered by stress-induced amorphous band formation. To explain this behavior, we used density function theory (Perdew-Burke-Ernzerhof flavor) to examine the ... -
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Atomistic origin of brittle failure of boron carbide from large-scale reactive dynamics simulations: suggestions toward improved ductility
(American Physical Society, 2015)Ceramics are strong, but their low fracture toughness prevents extended engineering applications. In particular, boron carbide (B(4)C), the third hardest material in nature, has not been incorporated into many commercial ... -
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Bi 2 WO 6 quantum dot-intercalated ultrathin montmorillonite nanostructure and its enhanced photocatalytic performance
(Springer Verlag, 2014)The kinetic competition between electron-hole recombination and water oxidation is a key limitation for the development of efficient solar water splitting materials. In this study, we present a solution for solving this ... -
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Boron suboxide and boron subphosphide crystals: hard ceramics that shear without brittle failure
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Breaking the icosahedra in boron carbide
(National Academy of Sciences, 2016)Findings of laser-assisted atom probe tomography experiments on boron carbide elucidate an approach for characterizing the atomic structure and interatomic bonding of molecules associated with extraordinary structural ... -
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Brittle failure mechanism in thermoelectric skutterudite CoSb3
(American Chemical Society, 2015)Skutterudites based on CoSb3 have high thermoelectric efficiency, but the low fracture strength is a serious consideration for commercial applications. To understand the origin of the brittleness in CoSb3, we examine the ... -
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Brittle failure of orthorhombic borides from first-principles simulations
(American Physical Society, 2018)The orthorhombic boride family X M B14 , where X and M are metal atoms, have been of great interest in hard coating applications because of such novel properties as high thermal stability, low density, chemical stability, ... -
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Brittle failure of\ beta-and\ tau-boron: Amorphization under high pressure
(American Physical Society, 2017)Element boron tends to form an icosahedral motif involving 26 electrons, leading to intriguing bonding conditions which complicate understating the structural variations under high pressure. Here we used density function ... -
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CCl Radicals As a Carbon Source for Diamond Thin Film Deposition
(American Chemical Society, 2014)We use first-principles quantum mechanical calculations to study diamond thin film growth on the (100) surface using CCl radicals as the carbon source. Our results show that CCl inserts into the surface dimer C–C bonds ... -
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Compressive shear reactive molecular dynamics studies indicating that cocrystals of TNT/CL-20 decrease sensitivity
(American Chemical Society, 2014)To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials into a TNT/CL-20 cocrystal might affect the sensitivity, we carried out the compressive–shear reactive molecular dynamics ...
