Atomistic simulation of site preference, Curie temperature and lattice vibration of ZrT12−xMx (T=Fe, Co; M=Al, Ga)

A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference of ZrT12−xMx (T=Co, Fe; M=Al, Ga; x=6.0, 6.5, 7.0) compounds. The calculated preferential occupation site of the M atom is found to be the 8i site, which is in good agreement with experimental results. And the calculated lattice constants coincide quite well with experimental values. Further, the energy DOS of the relaxed structures are calculated and the variation in Curie temperature is explained qualitatively by the spin-fluctuation theory. Meanwhile, the phonon densities of states and Debye temperature are evaluated for the ZrT12−xMx compounds.