Implications of ab initio energetics on the thermodynamics of Fe-Cr alloys

The authors analyze the implications of the recently reported results of ab initio calculations of formation energies of the Fe-Cr alloy. The formation energies show a change in sign from negative to positive as Cr composition increases above similar to 10%. By developing a classic potential to evaluate the thermodynamic properties, they determine the location of the solubility limit and compare it with earlier results. A significant difference appears in a region of temperature and composition that is relevant for the nuclear applications of this alloy. Experimental results seem to confirm the validity of the location of the new solvus line. (c) 2006 American Institute of Physics.