title: Calculation of the P-T phase diagram and tendency toward decomposition in equiatomic TiZr alloy.
abstract: Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Grüneisen model. The calculated values of the lattice parameters a and c/a agree well with the experimental data for the α, ω and β phases. The ω phase is shown to be stable at atmospheric pressure and low temperatures; it remains energetically preferable up to T = 600 K. The α phase of the TiZr alloy becomes stable in the range 600 K < T < 900 K, and the β phase at temperatures above 900 K. The constructed phase diagram qualitatively agrees with the experimental data available. The tendency toward decomposition in the equiatomic alloy ω-TiZr is studied. It is shown that in the ground state the ω phase of the ordered equiatomic alloy TiZr exhibits a tendency toward ordering, rather than decomposition.
authors.affiliation: Physical-Technical Institute, Ural Branch of Russian Academy of Sciences, Izhevsk, Russia. tvynew@otf.pti.udm.ru
authors.forename: V Yu
authors.initials: VY
authors.lastname: Trubitsin
authors.forename: E B
authors.initials: EB
authors.lastname: Dolgusheva