Atomistic Deformation Modes in Strong Covalent Solids

Yi Zhang, Hong Sun, and Changfeng Chen
Phys. Rev. Lett. 94, 145505 – Published 15 April 2005

Abstract

We report on a first-principles study of the structural deformation modes in diamond, cubic boron nitride (cBN), 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) cBN 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 cBN. 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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  • Received 9 December 2004

DOI:https://doi.org/10.1103/PhysRevLett.94.145505

©2005 American Physical Society

Authors & Affiliations

Yi Zhang1, Hong Sun1,2,*, and Changfeng Chen2,*

  • 1Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, China
  • 2Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA

  • *Correspondence should be addressed to these authors.

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Vol. 94, Iss. 14 — 15 April 2005

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