Year: 2012
Author: X. L. Yuan, D. Q. Wei, Y. Cheng, Q. M. Zhang, Z. Z. Gong
Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 2 : pp. 160–170
Abstract
The equations of state (EOS) and other thermodynamic properties of hcp structure $Zr_2Al$ are studied using first-principles calculations based on the plane wave pseudopotential density functional theory method within the generalized gradient approximation (GGA) for exchange and correlation. It is demonstrated that the ratio $c/a$ of about 1.208 is the most stable structure for the hcp $Zr_2Al,$ which is consistent with the experimental data. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume $V/V_0$ on pressure $P,$ cell volume $V$ on temperature $T$ are successfully obtained. The variations of the Debye temperature $\Theta,$ the thermal expansion a , the Grüneisen parameter $\gamma$ and the heat capacity $C_v$ with pressure $P$ and temperature $T$ are investigated systematically in the ranges of 0-100 GPa and 0-1500 K.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.071011.080511a
Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 2 : pp. 160–170
Published online: 2012-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 11
Keywords: equations of state thermodynamic properties generalized gradient approximation $Zr_2Al$.