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Now showing items 1-15 of 15

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    Atomistic explanation of brittle failure of thermoelectric skutterudite cosb3 

    Li, Guodong; An, Qi; Goddard, William A.; Hanus, Riley; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey (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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    Brittle failure mechanism in thermoelectric skutterudite CoSb3 

    Li, Guodong; An, Qi; Li, Wenjuan; Goddard III, William A.; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey (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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    Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds 

    Li, Guodong; Aydemir, Umut; Wood, Max; An, Qi; Goddard III, William A.; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey (Royal Society of Chemistry, 2017)
    Recent experiments have uncovered n-type Zintl compounds including layered Mg_3Sb_2 with high thermoelectric efficiency. However, until now the mechanics of Mg_3Sb_2, which is important to understand for its widespread ...
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    Determining ideal strength and failure mechanism of thermoelectric CuInTe 2 through quantum mechanics 

    Li, Guodong; An, Qi; Morozov, Sergey I.; Duan, Bo; Zhai, Pengcheng; Zhang, Qingjie; Goddard III, William A.; Snyder, G. Jeffrey (Royal Society of Chemistry, 2018)
    CuInTe_2 is recognized as a promising thermoelectric material in the moderate temperature range, but its mechanical properties important for engineering applications remain unexplored so far. Herein, we applied quantum ...
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    Ductile deformation mechanism in semiconductor ?-Ag 2 S 

    Li, Guodong; An, Qi; Morozov, Sergey I.; Duan, Bo; Goddard, William A.; Zhang, Qingjie; Zhai, Pengcheng; Snyder, G. Jeffrey (Nature Research, 2018)
    Inorganic semiconductor ?-Ag2S exhibits a metal-like ductile behavior at room temperature, but the origin of this high ductility has not been fully explored yet. Based on density function theory simulations on the intrinsic ...
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    Ductile deformation mechanism in semiconductor alpha-Ag2S 

    Li, Guodong; An, Qi; Morozov, Sergey I.; Duan, Bo; Goddard, William A.; Zhang, Qingjie; Zhai, Pengcheng; Snyder, G. Jeffrey (2018)
    Inorganic semiconductor alpha-Ag2S exhibits a metal-like ductile behavior at room temperature, but the origin of this high ductility has not been fully explored yet. Based on density function theory simulations on the ...
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    Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering 

    Li, Guodong; An, Qi; Aydemir, Umut; Goddard III, William A.; Wood, Max; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey (Royal Society of Chemistry, 2016)
    TiNiSn based half-Heusler (HH) compounds exhibit excellent thermoelectric (TE) performance. In realistic thermoelectric applications, high strength, high toughness TiNiSn based TE devices are required. To illustrate the ...
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    Enhanced Strength Through Nanotwinning in the Thermoelectric Semiconductor InSb 

    Li, Guodong; Morozov, Sergey I.; Zhang, Qingjie; An, Qi; Zhai, Pengcheng; Snyder, G. Jeffrey (2017)
    The conversion efficiency (zT) of thermoelectric (TE) materials has been enhanced over the last two decades, but their engineering applications are hindered by the poor mechanical properties, especially the low strength ...
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    Enhanced Strength Through Nanotwinning in the Thermoelectric Semiconductor InSb 

    Li, Guodong; Morozov, Sergey I.; Zhang, Qingjie; An, Qi; Zhai, Pengcheng; Snyder, G. Jeffrey (American Physical Society, 2017)
    The conversion efficiency ( z T ) of thermoelectric (TE) materials has been enhanced over the last two decades, but their engineering applications are hindered by the poor mechanical properties, especially the low strength ...
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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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    Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning 

    Li, Guodong; An, Qi; Morozov, Sergey I.; Duan, Bo; Goddard III, William A.; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey (Elsevier, 2018)
    Nanotwinning exhibits strengthening effects in many metals, semiconductors, and ceramics. However, we show from ab-initio calculations that nanotwins significantly decrease the strength of thermoelectric semiconductor ...
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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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    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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    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 ...