1.St. Petersburg State University,St. Petersburg,Russia;2.Perm State National Research University,Perm,Russia;3.Physics Department,Institute for Energy Technology,Kjeller,Norway
Abstract:
This paper reports on the results of theoretical investigations carried out for the hydrides Mg2FeH6 and Mg2CoH5 and the mixed hydride Mg2(FeH6)0.5(CoH5)0.5 in terms of the full-potential linearized augmented plane wave (FLAPW) method. It has been shown that the partial substitution of the Co atoms for the Fe atoms leads to a slight increase in the stability of the hydride, but, at the same time, makes it impossible to increase the stability of the alloy. The high stability of the hydrides under investigation has been explained by the strong bonding between atoms of the transition metal and hydrogen.
