http://nucapt.northwestern.edu/refbase/files/ActaMat2005.pdf

First-principles calculation of structural energetics of Al-TM (TM = Ti, Zr, Hf) intermetallics

Cu-Zr (Copper-Zirconium)

An optimized set of thermodynamic functions for the Cu-Zr system was obtained by the least squares method from phase diagram and thermodynamic data available in the literature. The excess Gibbs energies of the solution phases, liquid, and three terminal solid solutions, were described by the Redlich-Kister formula. All the intermediate compounds were treated as stoichiometric phases. The calculated phase diagram, as well as the thermodynamic properties vs compositions, agree well with the experimental values. The reliability of the optimized parameters was examined using μ-T plots.

A new thermodynamic description of the Cu-Zr system

Phase stability for the Cu–Zr system: First-principles, experiments and solution-based modeling

Based on all the available experimental phase equilibrium and thermochemical data, the Cu–Zr system has been thermodynamically reassessed by means of the CALPHAD (CALculation of PHAse Diagrams) technique. The substitutional solution model was used to describe the liquid and three terminal solid solutions, fcc-A1(Cu), bcc - A 2 ( β Zr ) and hcp - A 3 ( α Zr ) , and their excess Gibbs energies were formulated with the Redlich–Kister polynomial. Ten intermediate compounds, Cu9Zr2, Cu51Zr14, Cu8Zr3, Cu2Zr, Cu24Zr13, Cu10Zr7, CuZr, Cu5Zr8, CuZr2-h and CuZr2-l, were contained in the system, and were treated as stoichiometric phases. For the phase CuZr2, there are the high and the low temperature modifications. The parameters of all the Gibbs energy expressions were optimized. A set of self-consistent thermodynamic parameters has been obtained. The calculated phase diagram and thermodynamic properties agree well with the available experimental data.

The thermodynamic re-assessment of the Cu–Zr system

The copper-rich side of the CuZr system phase diagram has been reinvestigated using X-ray diffraction, metallography and differential thermal analysis. We show the existence of the incongruently melting intermetallic compound Cu9Zr2. We describe the rate of formation and the complex crystal structure of this compound, the results of this single-crystal study are compared with the AuBe5 structure type.

Magnetic susceptibilities of the different crystalline compounds are characteristic of a temperature-independant paramagnetism. The electronic density of states may be evaluated from the magnetism. The d character of the band is confirmed. Some differences between amorphous and crystalline alloys are notable.

Etudes structurales et physiques d'alliages riches en cuivre dans le systeme CuZr

The structural behaviour of Ni 10 Zr 7 with copper substituted for nickel was investigated using X-ray diffraction. All the compounds are isostructural, crystallizing in the Ni 10 Zr 7 orthorhombic structure type. The lattice parameter variations are discussed in terms of ordered substitution of nickel atoms by copper atoms.

Structural investigations of the pseudo-binary compounds Ni10−xCuxZr7

Polycristalline samples of ternary alloys with compositions between Ni5Zr and Cu5Zr have been investigated by means of X-ray diffraction. The crystal structures of ternary phases form two groups: the first (0 < x < 0,30) fits a substitutional solid solution of copper in Ni5Zr with the cubic structure-type AuBe5 (space group, F43m), the second (0,30 < x <1) fits a substitutional solid solution of nickel in Cu9Zr2, with a tetragonal long period superstructure derived from the first.

The x value corresponding to the structural change and the lattice parameters variations are discussed in terms of ordered substitution of nickel by copper atoms.

Etude structurale des alliages ternaires (Ni1 − xCux)5Zr

Resume Le systeme pseudo-binaire ZrNi 3 -TiNi 3 a ete etudie par diffraction des rayons X sur echantillons polycristallins, microscopie optique, microscopie electronique a balayage et microanalyse X. Les structures cristallines des phases observees se repartissent en trois differents modes hexagonaux d'empilement de plans compacts de stoechiomepartissent en trois etrie MN 3 . Les variations des parametres cristallins et les domaines d'existence des differentes phases sont reportes.

J.L. Glimois

Papers

Etudes structurales et physiques d'alliages riches en cuivre dans le systeme CuZr

Structural investigations of the pseudo-binary compounds Ni10−xCuxZr7

Etude structurale des alliages ternaires (Ni1 − xCux)5Zr

Etude structurale des alliages ternaires Zr1−xTixNi3