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Browsing Chemical and Materials Engineering - Faculty Research by Subject "ab-initio calculation"

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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 ...