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    Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness 

    Li, Guodong; Aydemir, Umut; Morozov, Sergey I.; Miller, Samuel A.; An, Qi; Goddard III, William A.; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey (Elsevier, 2018)
    The recent dramatic improvements in high-performance thermoelectric (TE) oxides provide new exciting applications in the TE field, but the mechanical properties so important for engineering applications remain largely ...
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    Nanotwinned Boron Suboxide (B6O): New Ground State of B6O 

    An, Qi; Reddy, K. Madhav; Dong, Huafeng; Chen, Ming-Wei; Oganov, Artem R.; Goddard III, William A. (American Chemical Society, 2016)
    Nanotwinned structures in superhard ceramics rhombohedral boron suboxide (R-B6O) have been examined using a combination of transmission electron microscopy (TEM) and quantum mechanics (QM). QM predicts negative relative ...
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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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    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 ...