First-principles study on the thermodynamic, mechanical and magnetic properties of the Fe-N phases

Abstract

<jats:p> To clear the intermetallic Fe-N phases, how to effect the strength and magnetic features of iron nitrides thin films, the thermodynamic, mechanical and magnetic attributes of the Fe-N phases have been calculated at Perdew, Burke and Enzerhof (PBE) level. The results show that the [Formula: see text] and [Formula: see text] phases are more stable than the other considered Fe-N phases by the formation energies. [Formula: see text] and [Formula: see text] phases are metastable at 0 K, which can be further decomposed into other more stable phases with temperature decreasing, i.e., [Formula: see text] and [Formula: see text]. [Formula: see text] is the only brittle phase, while [Formula: see text] is the most ductile phase. The [Formula: see text] possesses the highest thermal conductivity by Debye temperatures. The [Formula: see text] possesses the highest anisotropic behavior by [Formula: see text], [Formula: see text] and [Formula: see text] values. The [Formula: see text] and FeN phases possess higher average magnetic moments (MM) than their neighbors. The [Formula: see text] has stronger ionic bond by Mülliken population analysis. </jats:p>