Properties of Zr – 12.5 % Nb and Zr – 25 % Nb Alloys with hcp and bcc Lattices: ab-initio Modeling

Authors V.O. Kharchenko1,2, D.O. Kharchenko1, A.V. Dvornichenko3
Affiliations

1 Institute of Applied Physics, 58, Petropavlovskaya Str., 40030 Sumy, Ukraine

2 Institute of Physics University of Augsburg, 1, Universitet Str., 86153 Augsburg, Germany

3 Sumy State University, 2, Rimsky Korsakov Str., 40007 Sumy, Ukraine

Е-mail [email protected]
Issue Volume 4, Year 2012, Number 2
Dates Received 14 February 2012; published online 04 June 2012
Citation V.O. Kharchenko, D.O. Kharchenko, A.V. Dvornichenko, J. Nano- Electron. Phys. 4 No 2, 02034 (2012)
DOI
PACS Number(s) 1.50.Lt, 61.72.Bb, 71.15.Dx
Keywords Ab-initio calculations, Hcp and bcc structures, Zirconium-niobium alloys.
Annotation Ab-initio calculations of the electronic structure for Zr – 12.5 % Nb and Zr – 25 % Nb alloys are done using density functional theory, method of linearized augmented plane-wave approximation and generalized gradient approximation. The structural and energetic properties, such as the electron densities, densities of states, energetically and X-ray spectra in the case of the hcp and bcc lattices are calculated. Optimal values for the lattice constants are found. The most favorable structure for each studied alloy is defined.

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