Влияние границы раздела на взаимодействие водорода с металлическими слоями Zr/Nb

Abstract

We present the results of a first-principle study of the position and binding energy of hydrogen atoms in the atomic layers of a Zr/Nb layered structure using the electron density functional theory. They are located near the interface between the layers of various metals of the structure. An increase in the hydrogen binding energy in zirconium and niobium of the layered structure is established compared with the hydrogen binding energy in zirconium and niobium metals. An increase in the number of Zr/Nb layers from 4 to 7 for zirconium and from 9 to 10 for niobium leads to an increase in the hydrogen binding energy.