Magnetism in lron-zirconium systems

Abstract EN

The discrete variational method is used ii> solve the Khou-Sham equation in the spin-polarized local density approximation for Fc~Zr and Fe-Zc-11 clusters, representing iron-zirconium and hyuVogcnated iron-zirconium alloys.

The local magnetic moment and hypertine field at tlie l-e sue were found to decrease, whereas the contact charge density and occupation number were found to increase with Zr contents.

The Zr site in clusters with high Fe contents acquires a negative magnetic moment.

When 11 trapped at an interstitial site next-neighbouring an Kc atom, the magnetic moment and hypcrllnc field arc enhanced* while the contact charge densits is reduced.

The opposite occurs when H occupies a neighbouring interstitial site to Fe, Tor Zr atoms the local magnetic moment is found to become less negative with I [ althc neighbouring position.

We conclude from ibis calculation that 11 is trapped in l:e-Zr systems at positions which are nearest to Zr and ncxt-ncarcsl to Fc atoms.