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arXiv · 1001.1700

Calculation of the P-T phase diagram and tendency toward decomposition in equiatomic TiZr alloy

V. Yu. Trubitsin·E. B. Dolgusheva
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Abstract

Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree well with the experimental data for the alpha, omega and beta phases. The omega phase is shown to be stable at atmospheric pressure and low temperatures; it remains energetically preferable up to T=600K. The alpha phase of the TiZr alloy becomes stable in the range 600K<T<900K, and the beta phase at temperatures above 900K. The constructed phase diagram qualitatively agrees with the experimental data available. The tendency toward decomposition in the equiatomic alloy omega-TiZr is studied. It is shown that in the ground state the omega phase of the ordered equiatomic alloy TiZr has a tendency toward ordering, rather than decomposition.

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V. Yu. Trubitsin, E. B. Dolgusheva. 2010-01-11. Calculation of the P-T phase diagram and tendency toward decomposition in equiatomic TiZr alloy. https://doi.org/10.1088/0953-8984%2F22%2F46%2F465401

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