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Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Uppsala, Sweden .
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2014 (English)In: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 89, no 12, 125702- p.Article in journal (Refereed) Published
Abstract [en]

We investigate the effect of manganese on lattice stability and magnetic moments of paramagnetic Fe-Cr-Mn steel alloys along the Bain path connecting the body-centered cubic (bcc) and face-centered cubic (fcc) structures. The calculations are carried out using the ab initio exact muffin-tin orbital method, in combination with the coherent potential approximation, and the paramagnetic phase is modeled by the disordered local magnetic moment scheme. For all Fe-Cr-Mn alloys considered here, the local magnetic moments on Fe atoms have the minimum values for the fcc structure and the maximum values for the bcc structure, whereas the local magnetic moments on Mn have almost the same value along the constant-volume Bain path. Our results show that Mn addition to paramagnetic Fe-Cr solid solution stabilizes the bcc structure. However, when considering the paramagnetic fcc phase relative to the ferromagnetic bcc ground state, then Mn turns out to be a clear fcc stabilizer, in line with observations.

Place, publisher, year, edition, pages
2014. Vol. 89, no 12, 125702- p.
Keyword [en]
austenitic stainless steel, bain path, bulk properties
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-159993DOI: 10.1088/0031-8949/89/12/125702ISI: 000347960500025Scopus ID: 2-s2.0-84920829859OAI: oai:DiVA.org:kth-159993DiVA: diva2:790718
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QC 20150225

Available from: 2015-02-25 Created: 2015-02-12 Last updated: 2017-12-04Bibliographically approved

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Vitos, Levente

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