@Article{JAMS-5-1, author = {Zhang, L.-Q. and Y., Cheng and Z.-W., Niu}, title = {Elastic Properties and Phonon Dispersion of bcc Vanadium under Pressure from First Principles}, journal = {Journal of Atomic and Molecular Sciences}, year = {2014}, volume = {5}, number = {1}, pages = {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.
}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.072513.101413a}, url = {https://global-sci.com/article/74292/elastic-properties-and-phonon-dispersion-of-bcc-vanadium-under-pressure-from-first-principles} }