Ab-initio calculations for structural properties of Zr–Nb alloys

Category: Ab-initio modeling of construction materials
Published on Thursday, 07 November 2013 09:36

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.

V.O. Kharchenko, D.O. Kharchenko. Ab-initio calculations for structural properties of Zr–Nb alloys, Cond.Mat.Phys., 16, 13801(1-8) (2013).