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First-Principles Calculations on Phase Transition and Elastic Properties of CoN

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De-Chun H., Yong P., Su-Yuan L., Yong-Lin H.

Acta Physica Polonica A

2016

vol. 130

issue 3

743-747

The structural phase transition and elastic properties of CoN are investigated by ab initio plane-wave pseudopotential density function theory method. The equilibrium lattice parameters a₀, elastic constants C_{ij}, bulk modulus B₀ and its derivative B'₀ are calculated. From the usual condition of equal enthalpy, the phase transition of CoN from zinc-blende to rocksalt structure occurs at 35.4 GPa with a volume collapse of about 15.6%, consistent with the calculated result 36 GPa (FP-LDA), but an uncertainty is about 4.4 GPa compared with the 31 GPa (ASA-GGA). All three independent elastic constants, C₁₁, C₁₂, and C₄₄ for CoN are calculated from direct computation of stresses generated by small strains. Both C₁₂ and C₄₄ are less sensitive to pressure as compared with C₁₁. The calculated conclusions offer theoretical data for the further research of the mechanical properties for CoN.

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1 Acta Physica Polonica A

1 2016

1 De-Chun H.

1 Su-Yuan L.

1 Yong P.

1 Yong-Lin H.

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First-Principles Calculations on Phase Transition and Elastic Properties of CoN