Thermodynamic properties of Zr 2 Al under high pressure from first-principles calculations
2012
The equations of state (EOS) and other thermodynamic properties of hcp struc- ture Zr2Al are studied using first-principles calculations based on the plane wave pseu- dopotential density functional theory method within the generalized gradient approxima- tion (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 Zr2Al, which is consistent with the exper- imental 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 Q, the thermal expansion a , the Gruneisen parameter and the heat capacity C v with pres- sure P and temperature T are investigated systematically in the ranges of 0-100 GPa and 0-1500 K. PACS: 65.40.-b; 81.05.Bx
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