We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe 3 Al compound with the D0 3 structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a nanocomposite consisting of an equal molar amount of both phases under uniaxial loading along the [001] direction. The tensile tests were performed under complex conditions including the effect of the lateral stress on the tensile strength and temperature effect. By comparing the behavior of individual phases with that of the nanocomposite we find that the disordered Fe-Al phase represents the weakest point of the studied nanocomposite in terms of tensile loading. The cleavage plane of the whole nanocomposite is identical to that identified when loading is applied solely to the disordered Fe-Al phase. It also turns out that the mechanical stability is strongly affected by softening of elastic constants C ' and/or C 66 and by corresponding elastic instabilities. Interestingly, we found that uniaxial straining of the ordered Fe 3 Al with the D0 3 structure leads almost to hydrostatic loading. Furthermore, increasing lateral stress linearly increases the tensile strength. This was also confirmed by molecular dynamics simulations employing Embedded Atom Method (EAM) potential. The molecular dynamics simulations also revealed that the thermal vibrations significantly decrease the tensile strength.
Keywords: Fe-Al; ab initio; elasticity; nanocomposite; order; stability; superalloys; tensile strength.