Quantum Mechanical Simulation of Nanocomposite Magnets on CRAY XT3

One of the grand challenges in the development of nanotechnology is how to synthesize and process “designed nano-structured” materials. An important example of these materials is the nanocomposite permanent magnets made of hard and soft phased magnetic nanoparticles located on a superlattice. Binary phase magnets, if they can be devised, could double the energy product of current single-phase magnets. However, such magnetic nanostructures present substantial theoretical challenges due to the need to treat the electronic interactions quantum mechanically whilst dealing with a large number of atoms. In this presentation, we demonstrate our capability of performing the quantum mechanical simulation of nanocomposite magnets using a CRAY XT3 supercomputing system and the Locally Self-consistent Multiple Scattering (LSMS) method, a linear scaling ab initio method capable of treating tens of thousands of atoms. The simulation is intended to study the physical properties of magnetic nanocomposites made of FePt nanoparticle and FePt random alloy. We will demonstrate the scalability of the LSMS method on Cray XT3, and will discuss our results on the electronic and magnetic structure of the nanoparticle and the effects of the surrounding metallic random alloy.