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Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning

    Author
    Li, Guodong
    An, Qi
    Morozov, Sergey I.
    Duan, Bo
    Goddard III, William A.
    Zhai, Pengcheng
    Zhang, Qingjie
    Snyder, G. Jeffrey
    Date
    2018
    Type
    Citation
    DOI
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    Abstract
    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 Mg2Si. The theoretical shear strength of nanotwinned Mg2Si is found to be 0.93 GPa, much lower than that (6.88 GPa) of flawless Mg2Si. Stretching the MgSi bond under deformation leads to the structural softening and failure of flawless Mg2Si. While in nanotwinned Mg2Si, the MgSi bond at the twin boundary (TB) is expanded to accommodate the structural misfit, weakening the TB rigidity and leading to the low ideal shear strength.
    Permanent link
    http://hdl.handle.net/11714/4825
    Subject
    Nanotwin-induced softening
    Structure-property relation
    Thermoelectric material Mg2Si
    ab-initio calculation
     
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    Rights HolderScripta Marerialia
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