Search results

Sort By:

Limit search:

The Elastic Anisotropic and Thermodynamic Properties of I4mm-B₃C

100%

Fan Q., Wei Q., Chai C., Yang Y., Yu X., Liu Y., Zheng J., Zhou P., Zhang D.

Acta Physica Polonica A

2016

vol. 129

issue 1

103-107

The structural, elastic anisotropy and thermodynamic properties of the I4mm-B₃C are investigated using first-principles calculations and the quasi-harmonic Debye model. The calculated elastic anisotropic suggest that I4mm-B₃C is elastically anisotropic with its Poisson ratio, shear modulus, the Young modulus, the universal anisotropic index, shear anisotropic factors, and the percentage of elastic anisotropy for bulk modulus and shear modulus. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained with the first-principles calculations, is applied to the study of the thermal and vibrational effects. The thermal expansions, heat capacities, the Grüneisen parameters and the Debye temperatures dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 90 GPa and temperature range from 0 to 2000 K.

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

100%

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.

Refine search results

2 Acta Physica Polonica A

2 2016

2 Fan Q.

2 Wei Q.

2 Zhang D.

1 Chai C.

1 Jia X.

1 Liu Y.

1 Yan H.

1 Yang Y.

1 Yu X.

1 Zhang J.

1 Zhang Q.

1 Zhang Z.

1 Zheng J.

1 Zhou P.

Search results

The Elastic Anisotropic and Thermodynamic Properties of I4mm-B₃C

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