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First-principles determination of the α-α' interfacial energy in Fe-Cr alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 19, 195103- p.Article in journal (Refereed) Published
Abstract [en]

The interfacial energies (gamma) between the Cr-rich alpha'-FexCr1-x and Fe-rich alpha-Fe1-yCry phases (0 < x, y < 0.35) are calculated to be between similar to 0.02 and similar to 0.33 J m(-2) for the ferromagnetic state and between similar to 0.02 and similar to 0.27 J m(-2) for the paramagnetic state. Although for both magnetic states, the interfacial energy follows a general decreasing trend with increasing x and y, the fine structures of the gamma(x, y) maps exhibit a marked magnetic state dependence. The subtleties are shown to be ascribed to the magnetic interaction between the Fe and Cr atoms near the interface. The theoretical results are applied to estimate the critical grain size for nucleation and growth in Fe-Cr stainless steel alloys.

Place, publisher, year, edition, pages
2010. Vol. 82, no 19, 195103- p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-135319DOI: 10.1103/PhysRevB.82.195103ISI: 000283709100002OAI: oai:DiVA.org:uu-135319DiVA: diva2:375679
Available from: 2010-12-08 Created: 2010-12-06 Last updated: 2017-12-11Bibliographically approved

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Johansson, BörjeVitos, Levente

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