Volume 108, Number 1, October 2014
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||25 September 2014|
Mechanical anisotropy and origin of shear plastic deformation of tetragonal B4C4
1 Center of Interdisciplinary Studies and Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University - Lanzhou 730000, China
2 Department of Physics and Information Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences - Baoji 721016, China
3 Beijing Computational Science Research Center - Beijing 100084, China
Received: 11 June 2014
Accepted: 6 September 2014
Based on first-principle calculations, we fundamentally investigate the anisotropic mechanical properties and atomistic deformation mechanism of the recent proposed ultra-incompressible tetragonal t-B4C4. The obtained results reveal that the t-B4C4 exhibits a pronounced elastic anisotropy according to the distributions of elastic moduli along the principal crystal orientations. It is found that the ideal shear strength in the direction of dominates the shear plastic deformation for t-B4C4. The lattice instability of the t-B4C4 can be revealed by the bond lengths and electron localization function as functions of shear strain. The results show that the failure modes of t-B4C4 can be attributed to the breaking of C-B bonds in the C2B8 double quadrangular pyramid.
PACS: 62.20.M- – Structural failure of materials / 62.20.fq – Plasticity and superplasticity / 62.20.de – Elastic moduli
© EPLA, 2014
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