A massively parallel code for studying magnetism in metals and alloys has been developed. The new method has the potential to allow investigation of a wide range of magnetic properties previously not accessible to ab initio theoretical study. Despite the venerability of the subject, the mechanisms responsible for the Invar effect, though thought to be related to Invar's complex magnetic behavior, are still deeply mysterious. If these magnetic structures remain stable, they will have important implications for our understanding of magnetism in this material, implications that could be investigated experimentally using neutron diffraction.
Magnetic materials represent a multi-billion dollar industry.
Yet, despite this great driving force, a microscopic understanding of metallic magnetism has proved to illusive Whilst much progress has been made in understanding magnetism in the 3d-transition metals using first principles quantum mechanical methods based on the local spin density approximation, many significant scientific and technologically important problems remain unsolved. These range from a first principles theory of the magnetic phase transition, to magnetism in inhomogeneous materials, to a microscopic theory of technologically important extrinsic properties such as permeability, coercivity and remanence. The methods that are being developed coupled with the availability of massively parallel computers will provide the necessary tools to perform realistic simulations on many of these problems and have the potential to enable significant advances in magnetic materials research and development.