Atomistic Study on the Structural Stability and Site Preference of Rh7-xTxB3 (T = Fe, Cr and Mn)

Abstract

An atomistic simulation of the structural properties of the Rh7-xTxB3 series, where T is Fe, Cr, Mn, has been carried out using interatomic pair potentials based on the lattice inversion method. Calculated results show T atoms can stabilize Rh7-xTxB3 with Th7Fe3-type structure, and T atoms substitute for Rh with a strong preference for the 2b sites. The phase stability of the intermetallics Rh7-xTxB3 is tested by many means including random atom shift, global deformation and high temperature disturbance under the control of the pair potentials. Calculated unit-cell parameters for Rh7-xTxB3 agree with the experimental data very well. All the above results indicate that the potentials are valid for studying the structural properties of these kinds of complex structure of transition metal boride.