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Ab initio calculations of elastic properties of Fe-Cr-W alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2014 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, 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.

Place, publisher, year, edition, pages
2014. Vol. 84, 301-305 p.
Keyword [en]
Ab initio, Disordered BCC Fe-Cr-W alloys, Exact muffin-tin orbitals (EMTO), Polycrystalline elastic properties
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-140792DOI: 10.1016/j.commatsci.2013.12.032ISI: 000331086500036Scopus ID: 2-s2.0-84891700987OAI: oai:DiVA.org:kth-140792DiVA: diva2:693042
Funder
Swedish Research Council, 90399101
Note

QC 20140203

Available from: 2014-02-03 Created: 2014-01-31 Last updated: 2017-12-06Bibliographically approved

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Korzhavyi, Pavel

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