Title: Ab-initio calculations for the structural properties of Zr-Nb alloys
Author(s):

	V.O. Kharchenko (Institute of Applied Physics of the National Academy of Sciences of Ukraine, 58 Petropavlovska St., 40030 Sumy, Ukraine; Institute of Physics, University of Augsburg, 1 Universitätsstraße, 86135 Augsburg, Germany)
	D.O. Kharchenko (Institute of Applied Physics of the National Academy of Sciences of Ukraine, 58 Petropavlovska St., 40030 Sumy, Ukraine)

Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are considered. Optimal values of the lattice constants are obtained. Critical value for the niobium concentration corresponding to the structural transformation HCP → BCC at zero temperature is defined. Electronic densities of states for two different structures with niobium concentrations 12.5% and 25% having HCP and BCC structures, accordingly, are studied.

Key words: ab-initio calculations, HCP and BCC structures, Zirconium-Niobium alloys
PACS: 61.50.Lt, 61.72.Bb, 61.72.jj, 61.72.S-, 71.15.Dx, 71.15.Nc

Full text [pdf, ps]

<< List of papers