Ab initio Calculation of Quasi-Equilibrium Microcracks in Cubic Boron Nitride |
| D. Góra and K. Parlinski Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Cracow, Poland |
| Received: May 9, 2002; revised version June 21, 2002 |
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| A crack in cubic boron nitride crystal was simulated within the ab initio density-functional theory. The lattice constant, critical stress intensity factor Kc, which describes crack creation stress, and fracture surface energy Γ were calculated from the elongated 2x6x1 supercell and these quantities agree quite well with the experimental data. We conclude that density-functional theory can be used to estimate crack's material constants. |
| DOI: 10.12693/APhysPolA.102.437 PACS numbers: 71.15.Mb, 75.50.Ee, 62.20.Mk |