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Now showing items 21-30 of 30
Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) laves phases
(Taylor & Francis, 2014)
We have investigated the structural, mechanical and lattice dynamical properties of ZrW2 and HfW2 compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group P6(3)/mmc) and C36 (space group P6(3)/mmc) phases ...
The structural, electronic, elastic, phonon, and thermodynamical properties of the SmX (X = P, Sb, Bi) compounds
(Elsevier, 2010)
A detailed theoretical study of structural, electronic, elastic, phonon, and thermodynamical properties of SmX (X = P, Sb, Bi) compounds is presented by performing ab-initio calculations based on density-functional theory ...
Structural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)
(ELSEVIER SCIENCE BV, 2010)
To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional ...
Thermo-elastic and lattice dynamical properties of Rh3Hf compound
(Elsevier, 2010)
The lattice dynamical calculations have been performed on the L1(2)-type (space number 221) of intermetallic compound Rh3Hf using the ab initio density-functional theory within the local density approximation (LDA) and the ...
Lattice dynamical and thermodynamical properties of HfB2 and TaB2 compounds
(Elsevier, 2010)
We have investigated the structural parameters (the lattice constants and bond length) and phonon dispersion relations in XB2 (X = Hf, Ta) compounds using the first-principles total energy calculations. The generalized ...
Lattice vibrational properties of Al2X (X = Sc, Y) from density functional theory calculations
(Pergamon-Elsevier Science, 2012)
The phonon dispersion curves of the C15-type of Al2Sc and Al2Y compounds are investigated, using density functional theory within the generalized gradient approximation (GGA), based on the "direct method". The obtained ...
Mechanical and lattice dynamical properties of the Re2C compound
(Wiley-VCH, 2010)
In this work density functional theory calculations on the shear products. Young modulus, poisssons ratio, hardness, structural mechanical and dynamical properties of Debye temperature and sound develocities of this compound. ...
The structural, elastic and vibrational properties of the DyX (X = P, As) compounds
(IOP Publishing, 2011)
A detailed theoretical study of the structural, elastic and vibrational properties of DyX (X = P, As) compounds is presented in this paper by performing ab initio calculations based on density functional theory using the ...
Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure
(IOP Publishing, 2012)
Structural and lattice dynamical properties of ReB2, RuB2, and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show ...
The structural, thermodynamical, elastic, and vibrational properties of LaBi
(IOP Publishing, 2008)
In this study, we have studied the structural, elastic, electronic, thermodynamical, and vibrational properties of LaBi by performing ab initio calculations within the local-density approximation (LDA). In particular, the ...
