TY - JOUR
T1 - Thermodynamic Properties of $Zr_2Al$ Under High Pressure from First-Principles Calculations
AU - Yuan , X. L.
AU - Wei , D. Q.
AU - Cheng , Y.
AU - Zhang , Q. M.
AU - Gong , Z. Z.
JO - Journal of Atomic and Molecular Sciences
VL - 2
SP - 160
EP - 170
PY - 2012
DA - 2012/03
SN - 3
DO - http://doi.org/10.4208/jams.071011.080511a
UR - https://global-sci.org/intro/article_detail/jams/8187.html
KW - equations of state, thermodynamic properties, generalized gradient approximation, $Zr_2Al$.
AB - <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>