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Multiscale approach to theoretical simulations of materials for nuclear energy applications: Fe-Cr and Zr-based alloys
Vise andre og tillknytning
2013 (engelsk)Inngår i: Advances in materials for nuclear energy: symposium held November 25-30, Boston, Massachusetts, U.S.A., Materials Research Society, 2013, s. 3-14Konferansepaper, Publicerat paper (Fagfellevurdert)
Abstract [en]

We review basic ideas behind state-of-the-art techniques for first-principles theoretical simulations of the phase stabilities and properties of alloys. We concentrate on methods that allow for an efficient treatment of compositional and thermal disorder effects. In particular, we present novel approach to evaluate free energy for strongly anharmonic systems. Theoretical tools are then employed in studies of two materials systems relevant for nuclear energy applications: Fe-Cr and Zr-based alloys. In particular, we investigate the effect of hydrostatic pressure and multicomponent alloying on the mixing enthalpy of Fe-Cr alloys, and show that in the ferromagnetic state both of them reduce the alloy stability at low Cr concentration. For Zr-Nb alloys, we demonstrate how microscopic parameters calculated from first-principles can be used in higher-level models.

sted, utgiver, år, opplag, sider
Materials Research Society, 2013. s. 3-14
Serie
Materials Research Society Symposium Proceedings, ISSN 0272-9172 ; 1514
Emneord [en]
Efficient treatment, Energy applications, Ferromagnetic state, Microscopic parameter, Multi-component alloying, Multi-scale approaches, State-of-the-art techniques, Theoretical simulation
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-139902DOI: 10.1557/opl.2013.43Scopus ID: 2-s2.0-84888058006ISBN: 978-160511491-0 (tryckt)OAI: oai:DiVA.org:kth-139902DiVA, id: diva2:688214
Konferanse
2012 MRS Fall Meeting; Boston, MA; United States; 25 November 2012 through 30 November 2012
Merknad

QC 20140116

Tilgjengelig fra: 2014-01-16 Laget: 2014-01-15 Sist oppdatert: 2014-01-16bibliografisk kontrollert

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