Year: 2014
Author: L.-Q. Zhang, Y. Cheng, Z.-W. Niu
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 1 : pp. 81–94
Abstract
We investigate the elastic properties and phonon dispersion of the body-centered cubic structure vanadium $(V)$ under pressure by using the generalized gradient approximation (GGA). Our elastic constants of $V$ at zero pressure and zero temperature are in good agreement with the available experimental data and other theoretical data. The pressure dependences of bulk modulus $B$ and its pressure derivative $B',$ shear modulus $G,$ elastic Debye temperature $\Theta_E,$ elastic anisotropy factor $A,$ Poisson ratios $σ$ and Kleinmann parameter $ζ$ are also presented. An analysis for the calculated elastic constants has been made to reveal the mechanical unstability of $V$ up to 100 GPa. For the phonon dispersions of $V,$ it is easily seen that the phonon frequencies increase as the volume decreases, the phonon mode linked to a Kohn anomaly has softened to negative values.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.072513.101413a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 1 : pp. 81–94
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 14
Keywords: vanadium elastic properties phonon dispersion density functional theory.
Author Details
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