The Elastic Anisotropic and Thermodynamic Properties of I4mm-B₃C

• Authors: Qingyang Fan , Qun Wei , Changchun Chai , Yintang Yang , Xinhai Yu , Yang Liu , Junping Zheng , Peikun Zhou , Dongyun Zhang
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

71.15.Mb; 65.40.De; 62.20.de

Discipline

• 62.20.de: Elastic moduli
• 65.40.De: Thermal expansion; thermomechanical effects
• 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: 2016
• Volume: 129
• Issue: 1
• Pages: 103-107

Dates

published

2016-01

received

2015-03-16

Contributors

author

Qingyang Fan

• State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Qun Wei

• School of Physics and Optoelectronic Engineering, Ξdian University, Xi'an 710071, PR China

author

Changchun Chai

• State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Yintang Yang

• State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Xinhai Yu

• State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Yang Liu

• State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Junping Zheng

• State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China

author

Peikun Zhou

• Faculty of Science, University of Paris-Sud, Paris 91400, France

author

Dongyun Zhang

• National Supercomputing Center in Shenzhen, Shenzhen 518055, PR China

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Identifiers

DOI

10.12693/APhysPolA.129.103