Structural and hyperfine characterization of \sigma-phase Fe-Mo alloys

TL;DR

This study combines experimental and theoretical methods to analyze the structural and hyperfine properties of -phase Fe-Mo alloys, providing detailed atomic and electronic insights.

Contribution

It offers a comprehensive analysis of -phase Fe-Mo alloys by integrating X-ray diffraction and KKR electronic structure calculations, which is novel.

Findings

Determined lattice constants and atomic populations in -phase Fe-Mo alloys.

Calculated charge densities and electric field gradients at lattice sites.

Successfully analyzed Mossbauer spectra using KKR-derived hyperfine parameters.

Abstract

A series of nine samples of \sigma-Fe_{100-x}Mo_x with 44<x<57 were synthesized by a sintering method. The samples were investigated experimentally and theoretically. Using X-ray diffraction techniques structural parameters such as lattice constants, atomic positions within the unit cell and populations of atoms over five different sublattices were determined. An information on charge-densities and electric field gradients at particular lattice sites was obtained by application of the Korringa-Kohn-Rostoker (KKR) method for electronic structure calculations. Hyperfine quantities calculated with KKR were successfully applied to analyze Mossbauer spectra measured at room temperature.