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Phys Rev Lett. 2005 Apr 15;94(14):145505. Epub 2005 Apr 15.

Atomistic deformation modes in strong covalent solids.

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  • 1Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, China.


We report on a first-principles study of the structural deformation modes in diamond, cubic boron nitride (c-BN), and cubic BC2N. We show that (i) the diamond C-C bonds remain strong up to the breaking point, leading to the large and nearly identical shear and tensile strength, (ii) c-BN exhibits a shear failure mode different from that in diamond and a significant softening in the B-N bonds at large tensile strains long before the bond breaking, and (iii) cubic BC2N displays a large disparity between the shear and tensile strength, contrary to the expectation for the hybrid of diamond and c-BN. We examine the microscopic bond-breaking processes to elucidate the atomistic mechanisms for the deformation modes and the implications for material strength.

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