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Density-functional study of paramagnetic iron
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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
Abstract [en]

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.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-162482DOI: 10.1103/PhysRevB.84.140411ISI: 000296667600003OAI: oai:DiVA.org:uu-162482DiVA: diva2:460545
Available from: 2011-11-30 Created: 2011-11-30 Last updated: 2017-12-08Bibliographically approved

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Johansson, BörjeVitos, Levente

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