First-principles predictions of structural and magnetic phase stability in irradiated α-Fe

Abstract

We here use density functional theory and the creation-relaxation algorithm to investigate the appearance of polymorphism in α-Fe, driven by irradiation-induced microstructural changes. Local constriction leads to magnetic instability and provides excess energy required for structural phase transformation. Under extreme conditions, α-Fe undergoes local transformations into icosahedral C15 Laves phase with highly close-packed stacking and internal short-range ferromagnetic ordering, antiparallel to the bulk magnetisation. Analysing local magnetic moments and atomic volumes, in conjunction with the magneto-volume relations of different Fe structures, suggests two other alternatives for local phase transformation under irradiation conditions: the double-layer antiferromagnetic γ-Fe and non-magnetic ϵ-Fe.