Calculation of the PT phase diagram of Zr in different approximations for the exchange-correlation energy

S. A. Ostanin and V. Yu. Trubitsin
Phys. Rev. B 57, 13485 – Published 1 June 1998
PDFExport Citation

Abstract

The full-potential linear muffin-tin orbital method is used within the local density approximation and generalized gradient approximation (GGA) to calculate the total energy and equilibrium lattice properties for the observed phases of Zr. The temperature dependences of the free energy, specific volume, bulk modulus, Debye temperature, and Grüneisen constant are found for these structures within the Debye model. For most quantities, a good quantitative agreement with experiment is obtained. The PT phase diagram constructed from the calculated thermodynamical Gibbs potentials within the GGA fits well the available room-temperature data on the αω and ωβ transitions. At ambient pressure, we get Tβα=1193 K, which is close to the observed value.

  • Received 27 August 1997

DOI:https://doi.org/10.1103/PhysRevB.57.13485

©1998 American Physical Society

Authors & Affiliations

S. A. Ostanin and V. Yu. Trubitsin

  • Physico-Technical Institute, Ural Branch of Russian Academy of Sciences, 132 Kirov Street, 426001 Izhevsk, Russia

References (Subscription Required)

Click to Expand
Issue

Vol. 57, Iss. 21 — 1 June 1998

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×