Ab initio studies of the effect of nanoclusters on magnetostriction of Fe_1-xGa_x alloys

Using the density functional calculations, we investigated the effect of nanoprecipitation on the magnetostriction of Fe_1-xGa_x alloys. While the B2-like FeGa clusters undergo slight tetragonal distortion, D0₃-like FeGa clusters remain cubic in the Fe matrix. Moreover, we found that B2-like nanostructures produce negative magnetostriction, whereas D0₃-like nanostructures give small positive magnetostriction in the hypothetical inhomogeneous structures. Therefore, the formation of nanoscale precipitates cannot be the reason for the extraordinary enhancement of magnetostriction of Fe_1-xGa_x alloys.