Phase stability of AlYB(14) sputtered thin films

AlYB(14) (Imma) thin films were synthesized by magnetron sputtering. On the basis of x-ray diffraction, no phases other than crystalline AlYB(14) could be identified. According to electron probe microanalysis, energy dispersive x-ray analysis and elastic recoil detection analysis, the Al and Y occupancies vary in the range of 0.73-1.0 and 0.29-0.45, respectively. Density functional theory based calculations were carried out to investigate the effect of occupancy on the stability of Al(x)Y(y)B(14) (x,y = 0.25, 0.5, 0.75, 1). The mean effective charge per icosahedron and the bulk moduli were also calculated. It is shown that the most stable configuration is Al(0.5)YB(14), corresponding to a charge transfer of two electrons from the metal atoms to the boron icosahedra. Furthermore, it is found that the stability of a configuration is increased as the charge is homogeneously distributed within the icosahedra. The bulk moduli for all configurations investigated are in the range between 196 and 220 GPa, rather close to those for known hard phases such as α- Al(2)O(3).