First-principles study of configurational disorder in B4C using a superatom-special quasirandom structure method

@article{Ektarawong2014FirstprinciplesSO,
  title={First-principles study of configurational disorder in B4C using a superatom-special quasirandom structure method},
  author={Annop Ektarawong and S. I. Simak and Lars Hultman and Jens Birch and Bj{\"o}rn Alling},
  journal={Physical Review B},
  year={2014},
  volume={90},
  pages={024204}
}
Configurationally disordered crystalline boron carbide, with the composition B4C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron ... 

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References

SHOWING 1-10 OF 95 REFERENCES
Mechanical properties of icosahedral boron carbide explained from first principles
An exhaustive study of the neutral structural defects of icosahedral B4C has been performed with the density functional theory. Vacancies have been determined to be boron vacancies in the C-B-C
Crystal structures and metastability of carbon-boron compounds C3B and C5B
TLDR
The risk of getting trapped into high-energy local minima, were started the evolutionary search several times, starting from in-dependent sets of random structures.
A Free Energy Model of Boron Carbide
The assessed phase diagram of the boron-carbon system contains a single nonstoichiometric boron-carbide phase of rhombohedral symmetry with a broad, thermodynamically improbable, low temperature
Crystal structure refinements of rhombohedral symmetry materials containing boron-rich icosahedra
The crystal structures of several icosahedral boron-containing compounds have been refined using MoK..cap alpha.. intensity data. Preparation of crystals differs from previous procedures, with boron
Prediction of orientational phase transition in boron carbide
X-ray diffraction study of B4C under high pressure
The high pressure X-ray diffraction study of B4C was carried out by using the synchrotron radiation source. The ambient crystal structure remained stable to the highest pressure 126 GPa, and the
Self-consistent calculations of the energy bands and bonding properties of B12C3.
Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra.
Density functional theory is demonstrated to reproduce the 13C and 11B NMR chemical shifts of icosahedral boron carbides with sufficient accuracy to extract previously unresolved structural
Ab initio molecular dynamics for open-shell transition metals.
  • KresseHafner
  • Physics
    Physical review. B, Condensed matter
  • 1993
We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman
Rhombohedral crystal structure of compounds containing boron‐rich icosahedra
The crystal structures of several icosahedral boron containing compounds have been refined using Mo Kα intensity data. Though these compounds, α‐boron, boron carbide, boron phosphide and boron
...
...