Abstract
This work investigated the effects of PGEs on structural, stability and ductility of Fe5Ni4S8 (P4_2/nmc). The cluster expansion (CE) method was used to predict the most stable (Fe,Ni)9S8 and further doped platinum group element on octahedral site iron of Fe5Ni4S8 (P4_2/nmc) Pn system. The structural and ductility of the most stable M(Fe,Ni)8S8 (M= Ru, Rh, Pd, Os, Ir, Pt) were investigated and compared to structural and ductility of Fe5Ni4S8 (P4_2/nmc) i.e undoped system. It was noted that doping PGEs on octahedral site of Fe5Ni4S8 (P4_2/nmc) did not change the symmetry, however the PGEs increased the ductility of Fe5Ni4S8 (P4_2/nmc)
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