Density-functional study of paramagnetic iron
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 14, 140411- p.Article in journal (Refereed) Published
By using density-functional theory in combination with the coherent-potential approximation and the disordered local magnetic moment picture, we demonstrate that the competing high-temperature cubic phases of paramagnetic Fe correspond to two distinct total energy minima in the tetragonal (Bain) configurational space. Both the face-centered-cubic (fcc) and the body-centered-cubic (bcc) lattices are dynamically stable, and at static conditions the fcc structure is found to be the thermodynamically stable phase. The theoretical bcc and fcc bulk parameters are in agreement with the experimental data. Due to the shallow energy minimum around the bcc structure, increasing temperature is predicted to stabilize the bcc (delta) phase against the fcc (gamma) one.
Place, publisher, year, edition, pages
2011. Vol. 84, no 14, 140411- p.
IdentifiersURN: urn:nbn:se:uu:diva-162482DOI: 10.1103/PhysRevB.84.140411ISI: 000296667600003OAI: oai:DiVA.org:uu-162482DiVA: diva2:460545