Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations

@article{Shein2008ElasticPO,
  title={Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations},
  author={I R Shein and Alexander L. Ivanovskii},
  journal={Journal of Physics: Condensed Matter},
  year={2008},
  volume={20},
  pages={415218}
}
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane-wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange–correlation potential to systematically investigate elastic properties of 18 stable, metastable and hypothetical hexagonal (AlB2-like) metal diborides MB2, where M = Na, Be, Mg, Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystalline MB2, the optimized lattice parameters… 
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References

SHOWING 1-10 OF 99 REFERENCES
Elastic parameters of single-crystal and polycrystalline wurtzite-like oxides BeO and ZnO: Ab initio calculations
The structural and elastic parameters (elastic constants; bulk, shear, and Young’s moduli; Poisson’s ratios; and Lamé coefficients) for ideal wurtzite-like beryllium and zinc monoxides are calculated…
Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations
The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To…
Electronic structure, bonding, and ground-state properties of AlB 2 -type transition-metal diborides
The electronic structure and ground state properties of AlB 2 type transition metal diborides TMB2 ~TM5Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Hf, Ta! have been calculated using the self consistent…
Periodic Hartree-Fock linear combination of crystalline orbitals calculation of the structure, equation of state and elastic properties of titanium diboride
We have performed all-electron ab initio calculations for TiB2 in the athermal limit using the CRYSTAL95 code. The lattice parameters of the AlB2-type structure were optimized as a function of…
Determination of elastic constants of titanium diboride (TiB2) from first principles using FLAPW implementation of the density functional theory
Trends in elasticity and electronic structure of 5d transition metal diborides : first-principles calculations
We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group…
Elastic properties of superconducting NbB2+x obtained from first-principles calculations
First-principles calculations have been performed on NbB2+x to obtain its elastic constants using the plane wave pseudopotential method based on density functional theory, within the generalized…
V B~2 and ZrB~2: a density functional study
Structural, mechanical and elastic behaviour, density of states, electronic charge density and band structure of V B2 and ZrB2 are studied by the ab initio density functional method. The calculations…
Elastic properties of TiB2 and MgB2
We study the elastic properties, electronic structure and equation of state of titanium diboride and magnesium diboride using a first-principles pseudopotential method. We show that the results of…
Ab-initio simulation of elastic constants for some ceramic materials
Abstract.Athermal elasticity for some ceramic materials (α-Al2O3, SiC (α and β phases), TiO2 (rutile and anatase), hexagonal AlN and TiB2, cubic BN and CaF2, and monoclinic ZrO2) have been…
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