Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study

Tetragonality of carbon-doped ferromagnetic iron alloys : A first-principles study

Skorodumova, Natalia V. (author): Uppsala universitet,KTH,Materialvetenskap,Materialteori

Medvedeva, A. (author)

Andersson, J. (author)

Nilson, G. (author)

Johansson, Börje (author): Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori

Vitos, Levente (author): Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori

(creator_code:org_t)

2012
2012
English.
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:1, s. 014112-

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; https://urn.kb.se/re...; show less...

Abstract Subject headings

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.

By the author/editor: Al-Zoubi, Noura; Skorodumova, Nat ...; Medvedeva, A.; Andersson, J.; Nilson, G.; Johansson, Börje; show more...; Vitos, Levente; show less...

About the subject

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