Theoretical study of the magnetism of the FeAlSi system around the D03 stoichiometric composition

Abstract In this work, tight binding linear muffin-tin orbital (TB-LMTO) electronic calculations are used in order to study the magnetism of FeAlSi alloys. The calculations have been performed in alloys around the stoichiometric composition of the D03 structure (Fe 75 Al 25− x Si x ). The theoretical results show a good agreement with Mossbauer data obtained by Si/Al substitution in Fe 75 Al 25− x Si x alloys. However, the calculations predict a very different behaviour for Fe 11 Al 5− x Si x composition. They indicate that the magnetism of these intermetallic alloys around the stoichiometric D03 structure (Fe 12 Al 4− x Si x ) is very dependent on their magnetic moment state (high or low) that depends on Fe content.