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First-Principle Study of Structural, Elastic Anisotropic, and Thermodynamic Properties of P4̅m2-BC₇

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Zhang Q., Wei Q., Yan H., Zhang Z., Fan Q., Jia X., Zhang J., Zhang D.

Acta Physica Polonica A

2016

vol. 129

issue 3

329-333

The structural, elastic anisotropy and thermodynamic properties of the P4̅m2-BC₇ are investigated using first-principles density functional calculations and the quasi-harmonic Debye model. The obtained structural parameters and elastic modulus are in consistency with the available theoretical data. Elastic constants calculations show that P4̅m2-BC₇ is elastic anisotropic. The bulk modulus as well as other thermodynamic quantities of P4̅m2-BC₇ (including the Grüneisen constant, heat capacity and thermal expansion) on temperatures and pressures have also been obtained.

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1 Acta Physica Polonica A

1 2016

1 Fan Q.

1 Jia X.

1 Wei Q.

1 Yan H.

1 Zhang D.

1 Zhang J.

1 Zhang Q.

1 Zhang Z.

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First-Principle Study of Structural, Elastic Anisotropic, and Thermodynamic Properties of P4̅m2-BC₇