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

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

2010-01-11

arxiv.org/abs/1001.1700v1

Physics

Condensed Matter

Materials Science

6 pages, 8 figures

Scientific paper

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

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