Physico-Chemical nanomaterials science

Crystal structure and electronic properties of Zr-based nickel aluminides
L.P. Salamakha1,2, O. Shved3, S. Mudry3, R. Lys2, O. Sologub2, P.F. Rogl4, E. Bauer2
1Department of Sensor and Semiconductor Electronics, I. Franko L’viv National University, 79017 L’viv, Ukraine
E-mail: salamakhaleonid@gmail.com
2Institute of Solid State Physics, TU Wien, A-1040 Vienna, Austria
3Department of Physics of Metals, I. Franko L’viv National University, 79005 L’viv, Ukraine
4Institute of Materials Chemistry, University of Vienna, A-1090 Vienna, Austria
Zirconium - nickel - aluminum system is well known for the formation of metallic glasses in the concentration regions from Zr70Ni25Al5 to Zr70Ni11Al19 and Zr56Ni25Al19 to Zr64Ni25Al11[1, 2], however it is also rich in formation of intermetallic compounds [3].
Three ternary zirconium nickel aluminides have been synthesized by arc melting of pure elements followed by annealing at 800 C. The structures have been studied by powder X-ray diffraction. Rietveld refinements proved isotypism of the compounds obtained with formerly reported structures and revealed a slight disorder in certain atomic sites suggesting the existence of homogeneity fields for the phases ZrNiAl, Zr6NiAl2 and Zr5Ni4Al in good agreement with EPMA data.
Cell parameters and atomic coordinates have been refined in the scope of local density approximation. For all compounds the electronic density of states has been calculated. Electrical resistivity measurements characterize ZrNiAl, Zr6NiAl2 and Zr5Ni4Al as metals in concord with electronic band structure calculations

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