The atomic correlations and magnetic distribution in ferromagnetic Fe0.865V0.135

Full text: A recent ab initio first principles theory has enabled the atomic correlations in binary alloys to be calculated solely from the electronic structure of the material. Importantly, due to the self-consistent treatment of the local magnetic moments, the dependence of these atomic correlations on the magnetic order present in the system can be analysed. In the magnetically ordered state, the theory also describes the spatial distribution of the magnetic moments in the material. The theory may therefore provide a theoretical foundation for the magnetic structure and atomic ordering mechanisms of many magnetically ordered alloys, an important advancement for material design. Since neutron scattering provides a unique tool to simultaneously probe both the atomic and magnetic structure of materials, it can be used to analyse the validity of the theory. Theoretical results have been obtained for both the atomic correlations and magnetic distribution in the ferromagnetically ordered Fe0.87V0.13 system. These results will be compared with neutron scattering results obtained from a single Fe0.865V0.135 crystal using the D7 instrument at the Institut Laue-Langevin in Grenoble, France