The Elastic Anisotropic and Thermodynamic Properties of I4mm-B3C
Qingyang Fan a, Qun Weib, Changchun Chai a, Yintang Yang a, Xinhai Yu a, Yang Liu a, Junping Zheng a, Peikun Zhou c and Dongyun Zhang d
aState Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China
bSchool of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, PR China
cFaculty of Science, University of Paris-Sud, Paris 91400, France
dNational Supercomputing Center in Shenzhen, Shenzhen 518055, PR China
Received: March 16, 2015
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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 Gr√ľneisen 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.

DOI: 10.12693/APhysPolA.129.103
PACS numbers: 71.15.Mb, 65.40.De, 62.20.de