Abstract
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 \rightarrow BCC at zero temperature is determined. Electronic densities of states for two different structures with niobium concentrations 12.5% and 25% having HCP and BCC structures, accordingly, are studied.
Highlights
Zirconium alloys are known to be very promising materials for atomic industry and power engineering starting from the recent six decades and are of very special practical importance
Zirconium-niobium alloys characterized by α-phase are used as construction material of the active zone of nuclear reactors due to a beneficial mix of nuclear, mechanical and corrosive properties [1,2,3]
All calculations of structural and electronic properties for the model alloys, shown in table 1, were made within the framework of density functional theory (DFT) [19] using the linearized augmented plane wave (LAPW) method, which is implemented in software packages Wien2k [20, 21]
Summary
Zirconium alloys are known to be very promising materials for atomic industry and power engineering starting from the recent six decades and are of very special practical importance. Zirconium-niobium alloys characterized by α-phase are used as construction material of the active zone of nuclear reactors due to a beneficial mix of nuclear, mechanical and corrosive properties [1,2,3]. The study of Zr–Nb alloys having small and high niobium concentrations, together with processes of hydride formation in zirconium-niobium alloys is an urgent problem in the novel material science. Experimental results for the structural properties α- and β-phases in Zr–Nb alloys with variation in niobium concentration at high temperature (∼ 700 K) are presented in references [13,14,15]. We aim to study structural properties of zirconium-niobium alloys with different niobium concentrations from the first principles at low (zero) temperature.
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