Ab initio Calculation of Quasi-Equilibrium Microcracks in Cubic Boron Nitride

• Authors: D. Góra , K. Parlinski
• Languages of publication: EN

Abstracts

EN

A crack in cubic boron nitride crystal was simulated within the ab initio density-functional theory. The lattice constant, critical stress intensity factor K_c, which describes crack creation stress, and fracture surface energy Γ were calculated from the elongated 2×6×1 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.

Keywords

EN

71.15.Mb; 75.50.Ee; 62.20.Mk

Discipline

• 75.50.Ee: Antiferromagnetics
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2002
• Volume: 102
• Issue: 3
• Pages: 437-442

Dates

published

2002-09

received

2002-05-09

(unknown)

2002-06-21

Contributors

author

D. Góra

• Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Cracow, Poland

author

K. Parlinski

• Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Cracow, Poland

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Identifiers

DOI

10.12693/APhysPolA.102.437