Crystal Structure and Magnetic Properties of New Fe3Co3X2 (X=Ti, Nb) Intermetallic Compounds
In collaboration the experimental groups of with Prof. David Sellmyer and Prof. Xiaoshan Xu from University of Nebraska-Lincoln, we have performed theoretical calculations to determine the details of the atomic structures and the magnetic properties of Fe3Co3X2 (X=Ti, Nb) alloys. The structure prediction was performed using adaptive genetic algorithm method developed from our group, based on the X-Ray diffraction spectra from the experimental group at University of Nebraska-Lincoln. The magnetic properties (including the magnetic moment and magnetocrystalline anisotropy energy (MAE)) are calculated using the ab initio VASP code. The effect of the Fe and Co occupation disorder on the structure and magnetic properties is also investigated.