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Now showing items 104-122 of 122

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    Shear Induced Brittle Failure of Titanium Carbide from Quantum Mechanics Simulations 

    Tang, Bin; Shen, Yidi; An, Qi (John Wiley & Sons, Inc., 2018)
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    Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide 

    Yang, Xiaokun; Coleman, Shawn P.; Lasalvia, Jerry C.; Goddard III, William A.; An, Qi (American Chemical Society, 2018)
    The role that grain boundaries (GBs) can play on mechanical properties has been studied extensively for metals and alloys. However, for covalent solids such as boron carbide (B4C), the role of GB on the inelastic response ...
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    Shear-induced mechanical failure of ?? G a 2 O 3 from quantum mechanics simulations 

    An, Qi; Li, Guodong (American Physical Society, 2017)
    Monoclinic gallium oxide (? -G a2O3 ) has important applications in power devices and deep UV optoelectronic devices because of such novel properties as a wide band gap, high breakdown electric field, and a wide range of ...
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    Shear-induced mechanical failure of beta-Ga2O3 from quantum mechanics simulations 

    An, Qi; Li, Guodong (2017)
    Monoclinic gallium oxide (beta-Ga2O3) has important applications in power devices and deep UV optoelectronic devices because of such novel properties as a wide band gap, high breakdown electric field, and a wide range of ...
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    Shock compression and spallation of single crystal tantalum 

    An, Qi; Ravelo, R.; Germann, Tim C.; Han, W. Z.; Luo, Sheng-Nian N.; Tonks, D. L.; Goddard, I. I. I. (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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    Shock response of a model structured nanofoam of Cu 

    Zhao, F. P.; An, Q.; Li, B.; Wu, H. A.; Goddard III, W. A.; Luo, S. N. (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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    Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials. 

    Cai, Y.; Zhao, F. P.; An, Q.; Wu, H. A.; Goddard, W. A.; Luo, S. N. (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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    Shock-induced consolidation and spallation of Cu nanopowders 

    Huang, L.; Han, W. Z.; An, Q.; Goddard III, W. A.; Luo, S. N. (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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    Stability of NNO and NPO nanotube crystals 

    An, Qi; Xiao, Hai; Goddard III, William A.; Meng, Xiangying (American Chemical Society, 2014)
    We combine the USPEX evolution searching method with density functional theory using dispersion corrections (DFT-ulg) to predict the crystal structure of the NNO extended solid at high pressures (from 100 to 500 GPa). We ...
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    Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates 

    Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, J. Kevin; Jain, Manish; Zheng, Shijian; Mara, Nathan A.; Beyerlein, Irene J. (2017)
    Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting ...
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    Structure and Properties of Boron-Very-Rich Boron Carbides: B12 Icosahedra Linked through Bent CBB Chains 

    Yang, Xiaokun; Goddard III, William A.; An, Qi (American Chemical Society, 2018)
    The atomic structures of boron carbide in the regime below ?13.3 at. % C (known as boron-very-rich boron carbide, BvrBC) have not previously been reported due to the complexity of the structure and bonding. We report here ...
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    Superstrength through nanotwinning 

    An, Qi; Goddard III, William A.; Xie, Kelvin Y.; Sim, Gi-dong; Hemker, Kevin J.; Munhollon, Tyler; Toksoy, M. Fatih; Haber, Richard A. (American Chemical Society, 2016)
    The theoretical strength of a material is the minimum stress to deform or fracture the perfect single crystal material that has no defects. This theoretical strength is considered as an upper bound on the attainable strength ...
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    Superstrengthening Bi2Te3 through nanotwinning 

    Li, Guodong; Aydemir, Umut; Morozov, Sergey I.; Wood, Max; An, Qi; Zhai, Pengcheng; Zhang, Qingjie; Goddard III, William A.; Snyder, G. Jeffrey (American Physical Society, 2017)
    Bismuth telluride (Bi_2Te_3) based thermoelectric (TE) materials have been commercialized successfully as solid-state power generators, but their low mechanical strength suggests that these materials may not be reliable ...
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    Superstrengthening Bi2Te3 through Nanotwinning 

    Li, Guodong; Aydemir, Umut; Morozov, Sergey I.; Wood, Max; An, Qi; Zhai, Pengcheng; Zhang, Qingjie; Goddard, William A.; Snyder, G. Jeffrey (2017)
    Bismuth telluride (Bi2Te3) based thermoelectric (TE) materials have been commercialized successfully as solid-state power generators, but their low mechanical strength suggests that these materials may not be reliable for ...
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    Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates 

    An, Qi; Luo, Sheng-Nian; Goddard III, William A.; Han, W. Z.; Arman, B.; Johnson, William L. (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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    The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics 

    Guo, Dezhou; An, Qi; Zybin, Sergey V.; Goddard III, William A.; Huang, Fenglei; Tang, Bin (Royal Society of Chemistry, 2015)
    To gain an atomistic-level understanding of the experimental observation that the cocrystal TNT/CL-20 leads to decreased sensitivity, we carried out reactive molecular dynamics (RMD) simulations using the ReaxFF reactive ...
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    The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt (110) by surface acoustic waves 

    An, Qi; Qian, Jin; Nielsen, Robert R.; Sementa, Luca; Barcaro, Giovanni; Negreiros, Fabio R.; Fortunelli, Alessandro; Goddard III, William A. (Royal Society of Chemistry, 2016)
    Experimental evidence that surface acoustic waves (SAW) can significantly enhance the rate of catalytic oxidation of CO to CO_2 over the Pt(110) catalyst surface [S. Kelling et al., Faraday Disc., 1997, 107, 435–444] is ...
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    The relation of mechanical properties and local structures in bulk Mg54 (Cu1? xAgx) 35Y11 metallic glasses: Ab initio molecular dynamics simulations 

    Pan, Haijun; Meng, Xiangying; An, Qi; Wen, Xiaohong; Qin, Gaowu; Goddard III, William A. (Elsevier, 2014)
    Understanding the correlation of deformation and local structures in bulk metal glasses (BMGs) is essential for the developing new types of amorphous alloys and their engineering applications. We investigate the relation ...
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    Ultrathin WO3· 0.33 H2O nanotubes for CO2 photoreduction to acetate with high selectivity 

    Sun, Songmei; Watanabe, Motonori; Wu, Ji; An, Qi; Ishihara, Tatsumi (American Chemical Society, 2018)
    Artificial photosynthesis from CO2 reduction is severely hampered by the kinetically challenging multi-electron reaction process. Oxygen vacancies (Vo) with abundant localized electrons have great potential to overcome ...