Journal
SCRIPTA MATERIALIA
Volume 62, Issue 8, Pages 625-628Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2010.01.009
Keywords
First-principles calculations; Ideal strength; Plastic anisotropy; Diborides
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The ideal tensile and shear strengths of TiB2, ZrB2 and HfB2 have been investigated by first-principles stress-strain calculations. Among the studied diborides, TiB2 unexpectedly exhibits the weakest shear strength in the (0 0 0 1) basal plane, comparable to that of ZrB2 and HfB2 in the {1 0 (1) over bar 0} prismatic planes. Due to the nonlinearity of the stress response at large stains, the plastic anisotropy cannot be derived from elastic constants. Based on the relative stiffness of boron hexagons, a bond length indicator is obtained to characterize the preference for basal or prismatic slip in diborides. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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