TY - JOUR
T1 - Elastic Properties and Phonon Dispersion of bcc Vanadium under Pressure from First Principles
AU - Zhang , L.-Q.
AU - Cheng , Y.
AU - Niu , Z.-W.
JO - Journal of Atomic and Molecular Sciences
VL - 1
SP - 81
EP - 94
PY - 2014
DA - 2014/05
SN - 5
DO - http://doi.org/10.4208/jams.072513.101413a
UR - https://global-sci.org/intro/article_detail/jams/8303.html
KW - vanadium, elastic properties, phonon dispersion, density functional theory.
AB - <p style="text-align: justify;">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 $B&#39;,$ 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.</p>