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Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 1, 014112- p.Article in journal (Refereed) Published
Abstract [en]

Using density-functional theory in combination with the exact muffin-tin orbital (EMTO) method and coherent potential approximation, we investigate the alloying effect on the tetragonality of Fe-C solid solution forming the basis of steels. In order to assess the accuracy of our approach, first we perform a detailed study of the performance of the EMTO method for the Fe(16)C(1) binary system by comparing the EMTO results to those obtained using the projector augmented wave method. In the second step, we introduce different substitutional alloying elements (Al, Cr, Co, Ni) into the Fe matrix and study their impact on the structural parameters. We demonstrate that a small amount of Al, Co, and Ni enhances the tetragonal lattice ratio of Fe(16)C(1) whereas Cr leaves the ratio almost unchanged. The obtained trends are correlated with the single-crystal elastic parameters calculated for carbon-free alloys.

Place, publisher, year, edition, pages
2012. Vol. 85, no 1, 014112- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-169108DOI: 10.1103/PhysRevB.85.014112ISI: 000299423200001OAI: oai:DiVA.org:uu-169108DiVA: diva2:506036
Available from: 2012-02-27 Created: 2012-02-23 Last updated: 2012-02-27Bibliographically approved

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Skorodumova, Natalia V.Johansson, BörjeVitos, Levente
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