@Article{JAMS-3-2,
author = {Yuan, X., L. and Wei, Q., D. and Y., Cheng and Zhang, Q., M. and Z., Z., Gong},
title = {Thermodynamic Properties of $Zr_2Al$ Under High Pressure from First-Principles Calculations},
journal = {Journal of Atomic and Molecular Sciences},
year = {2012},
volume = {3},
number = {2},
pages = {160--170},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.071011.080511a},
url = {https://global-sci.com/article/74370/thermodynamic-properties-of-zr-2al-under-high-pressure-from-first-principles-calculations}
}