Study of theoretical tensile strength of Fe by afirst-principles computational tensile test

This paper employs a first-principles total-energy method to investigate the theoretical tensile strengths of bcc and fcc Fe systemically. It indicates that the theoretical tensile strengths are shown to be 12.4, 32.7, 27.5~GPa for bcc Fe, and 48.1, 34.6, 51.2~GPa for fcc Fe in the 001], 110] and 111] directions, respectively. For bcc Fe, the 001] direction is shown to be the weakest direction due to the occurrence of a phase transition from ferromagnetic bcc Fe to high spin ferromagnetic fcc Fe. For fcc Fe, the 110] direction is the weakest direction due to the formation of an instable saddle-point `bct structure' in the tensile process. Furthermore, it demonstrates that a magnetic instability will occur under a tensile strain of 14%, characterized by the transition of ferromagnetic bcc Fe to paramagnetic fcc Fe. The results provide a good reference to understand the intrinsic mechanical properties of Fe as a potential structural material in the nuclear fusion Tokamak.