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    • Keywords


      First-principles calculations; ideal shear strength; deformation mode; charge density; density of states.

    • Abstract


      The stress–strain relationships for four different shear processes of L1$_0$ TiAl have been investigated from first-principles calculations, and the peak shear stresses in these slip systems were obtained. By analysing the structural unit cell, bond length and charge density, the deformation modes under shear were elaborately discussed. Both of the peak shear stresses and the charge density indicate that the ideal shear strength of L10 TiAl occurs in the $\langle 11\bar{2}]${111} direction. It is shown that some bonds are enormously stretched accompanying with depletion of charge density as the strain increase. The density of states was studied in detail. It is indicated that strong hybridizationexists between Ti 3$d$ and Al 2$p$, and the structural stability would be lowered with increase of the strain.

    • Author Affiliations



      1. Key Laboratory of New Electric Functional Materials of Guangxi Colleges and Universities, Guangxi Teachers Education University, Nanning 530023, China
    • Dates

  • Bulletin of Materials Science | News

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      Posted on July 25, 2019

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