Magnetism and stability interplay: (un)expected correlations in Fe intermetallic compounds

C. G. SCHON; A. GIL REBAZA; V. FERNANDEZ; LUIZ T. F. HELENO; PABLO G. GONZALEZ ORMEÑO; L. A. ERRICO; H. M. PETRILLI

Lausanne

Conferencia; Future Technologies in Automated Atomistic Simulations; 2015

we present an ab initio study of a large set of simple, highly symmetrical ordered Fe-compounds (superlattices of the body-centered cubic structure, BCC), in order to analyze the role of the magnetism in the phase stability of these compounds. Our results, confirm that ferromagnetism and compound stability have a competing role. That is, contrary to our common intuition, the highest magnetic moments are observed for the least stable compounds. We also show that compounds have qualitatively different behavior as regards stability, according to whether their nature is ferromagnetic or nonmagnetic.