ATOMIC-LEVEL DESCRIPTION OF MATERIAL STRENGTH OF α-Fe

抄録

Considering the current developments in multiscale materials modeling and longstanding interest in the mechanical behavior in Fe, we propose a new atomistic description of α-Fe which is an improvement over existing models that do not consider explicitly the magnetic interactions. The proposal is to combine a many-body potential fitted to a database of ab-initio electronic structure calculations with a Stoner model treatment of itinerant ferromagnetism. Using selected results on deformation behavior from the literature, we illustrate the kind of material strength studies that can benefit from the new description, as well as other significant applications which are beyond the capabilities of first-principles approach.