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2016 | 129 | 1 | 103-107
Article title

The Elastic Anisotropic and Thermodynamic Properties of I4mm-B₃C

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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
Contributors
author
  • State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China
author
  • School of Physics and Optoelectronic Engineering, Ξdian University, Xi'an 710071, PR China
  • State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China
author
  • State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China
author
  • State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China
author
  • State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China
author
  • State Key Discipline Laboratory of Wide BandGap Semiconductor Technology, School of Microelectronics, Xidian University, Xi'an 710071, PR China
author
  • Faculty of Science, University of Paris-Sud, Paris 91400, France
author
  • National Supercomputing Center in Shenzhen, Shenzhen 518055, PR China
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n120kz
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