Ï structure in steel: a first-principles study
arXiv:1602.03999 · doi:10.1016/j.jallcom.2016.05.211
Abstract
Recent experimental works reported observation of the Ï structure in steel. Here, stability of the Ï structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The interstitial C atoms increase the energy of the Ï structure compared with the ferromagnetic (FM) BCC. The Ï structure incorporating C atoms is also mechanically unstable unless the C concentration is 25 at.%. It is concluded that the Ï structure is mostly unstable in steel, and the Ï structure in steel may be formed under special atomic constraints at twin boundaries or other interfaces.