Atomistic Study on the Structural Properties of GdFe2-xTx (T=Ti, Al) Compounds

Abstract

The structural properties of GdFe2-xTx(T=Ti, Al) and their hydrides are studied by using inter-atomic potentials based on Chens lattice inversion technique. The results show that GdFe2-xAlxcrystallizes with the MgZn2type phase in the range 0.35x0.7. And GdFe2-xTix crystallizes with the MgZn2type phase has the lowest energy for 0x<0.17 and="" the="" tolerance="" is="" acceptable="" gdfe="" sub="">2-xTixcompounds are stabilized in MgZn2type phase with different Ti atoms content in the range 0.17<x0.6. Moreover, the calculated lattice constants coincide quite well with experimental values. All the results indicate the potentials are valid for studying the structural properties of the intermetallics.