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  Carbon-rich icosahedral boron carbides beyond B4 C and their thermodynamic stabilities at high temperature and pressure from first principles

Ektarawong, A., Simak, S. I., & Alling, B. (2016). Carbon-rich icosahedral boron carbides beyond B4 C and their thermodynamic stabilities at high temperature and pressure from first principles. Physical Review B, 94(5): 054104. doi:10.1103/PhysRevB.94.054104.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B6B5-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B6B6-4
Genre: Journal Article

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Ektarawong, A.1, Author              
Simak, Sergei I.2, Author              
Alling, Björn3, 4, Author              
Affiliations:
1Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
2Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
3Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
4Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              

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 Abstract: We investigate the thermodynamic stability of carbon-rich icosahedral boron carbide at different compositions, ranging from B4C to B2C, using first-principles calculations. Apart from B4C, generally addressed in the literature, B2.5C, represented by B10C2p(C-C), where Cp and (C-C) denote a carbon atom occupying the polar site of the icosahedral cluster and a diatomic carbon chain, respectively, is predicted to be thermodynamically stable under high pressures with respect to B4C as well as pure boron and carbon phases. The thermodynamic stability of B2.5C is determined by the Gibbs free energy G as a function of pressure p and temperature T, in which the contributions from the lattice vibrations and the configurational disorder are obtained within the quasiharmonic and the mean-field approximations, respectively. The stability range of B2.5C is then illustrated through the p-T phase diagrams. Depending on the temperatures, the stability range of B2.5C is predicted to be within the range between 40 and 67 GPa. At T 500 K, the icosahedral Cp atoms in B2.5C configurationally disorder at the polar sites. By investigating the properties of B2.5C, e.g., elastic constants and phonon and electronic density of states, we demonstrate that B2.5C is both mechanically and dynamically stable at zero pressure, and is an electrical semiconductor. Furthermore, based on the sketched phase diagrams, a possible route for experimental synthesis of B2.5C as well as a fingerprint for its characterization from the simulations of x-ray powder diffraction pattern are suggested. © 2016 American Physical Society.

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Language(s): eng - English
 Dates: 2016-08-10
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.94.054104
BibTex Citekey: Ektarawong2016
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 94 (5) Sequence Number: 054104 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008