Volume 5, Issue 1
Elastic Properties and Phonon Dispersion of bcc Vanadium under Pressure from First Principles

L.-Q. Zhang, Y. Cheng & Z.-W. Niu

J. At. Mol. Sci., 5 (2014), pp. 81-94.

Published online: 2014-05

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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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@Article{JAMS-5-81, author = {Zhang , L.-Q.Cheng , Y. and Niu , Z.-W.}, 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 = {http://global-sci.org/intro/article_detail/jams/8303.html} }
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 -

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.

L.-Q. Zhang, Y. Cheng & Z.-W. Niu. (1970). Elastic Properties and Phonon Dispersion of bcc Vanadium under Pressure from First Principles. Journal of Atomic and Molecular Sciences. 5 (1). 81-94. doi:10.4208/jams.072513.101413a
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