A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe(3)Al

We present a quantum-mechanical study of thermodynamic, structural, elastic, and magnetic properties of selected antiphase boundaries (APBs) in Fe [Formula: see text] Al with the D0 [Formula: see text] crystal structure with and without Cr atoms. The computed APBs are sharp (not thermal), and they have {001} crystallographic orientation. They are characterized by a mutual shift of grains by 1/2〈100〉a where a is the lattice parameter of a cube-shaped 16-atom elementary cell of Fe [Formula: see text] Al, i.e., they affect the next nearest neighbors (APB-NNN type, also called APB-D0 [Formula: see text]). Regarding clean APBs in Fe [Formula: see text] Al, the studied ones have only a very minor impact on the structural and magnetic properties, including local magnetic moments, and the APB energy is rather low, about 80 ± 25 mJ/m [Formula: see text]. Interestingly, they have a rather strong impact on the anisotropic (tensorial) elastic properties with the APB-induced change from a cubic symmetry to a tetragonal one, which is sensitively reflected by the directional dependence of linear compressibility. The Cr atoms have a strong impact on magnetic properties and a complex influence on the energetics of APBs. In particular, the Cr atoms in Fe [Formula: see text] Al exhibit clustering tendencies even in the presence of APBs and cause a transition from a ferromagnetic (Cr-free Fe [Formula: see text] Al) into a ferrimagnetic state. The Fe atoms with Cr atoms in their first coordination shell have their local atomic magnetic moments reduced. This reduction is synergically enhanced (to the point when Fe atoms are turned non-magnetic) when the influence of clustering of Cr atoms is combined with APBs, which offer specific atomic environments not existing in the APB-free bulk Fe [Formula: see text] Al. The impact of Cr atoms on APB energies in Fe [Formula: see text] Al is found to be ambiguous, including reduction, having a negligible influence or increasing APB energies depending on the local atomic configuration of Cr atoms, as well as their concentration.