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Ab initio calculations of elastic properties of Fe-Cr-W alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Computational materials science, ISSN 0927-0256, Vol. 84, 301-305 p.Article in journal (Refereed) Published
Abstract [en]

Reduced activation ferritic/martensitic (RAFM) steels are considered as the primary candidate for the blanket module in International Thermonuclear Experimental Reactor (ITER), and the basic composition of RAFM steels is Fe-Cr-W alloy. Using the exact muffin-tin orbitals method (EMTO) combined with coherent potential approximation (CPA), we investigated composition dependence of elastic properties for Fe-Cr-W random alloys in the composition range of 7.8-10.0 wt.% of Cr and 1.0-2.0 wt.% of W. Bulk modulus, shear modulus, Young's modulus, B/G ratio, and Poisson ratio are discussed as functions of ternary composition. The elastic moduli of Fe-Cr-W alloys increase with chromium content in the studied range of alloy compositions, the effect of tungsten is slight. (C) 2013 Elsevier B. V. All rights reserved.

Place, publisher, year, edition, pages
2014. Vol. 84, 301-305 p.
Keyword [en]
Ab initio, Exact muffin-tin orbitals (EMTO), Polycrystalline elastic properties, Disordered BCC Fe-Cr-W alloys
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-220976DOI: 10.1016/j.commatsci.2013.12.032ISI: 000331086500036OAI: oai:DiVA.org:uu-220976DiVA: diva2:707776
Available from: 2014-03-25 Created: 2014-03-24 Last updated: 2014-03-25Bibliographically approved

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Johansson, Börje
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