Sep 12 – 17, 2010
CERN
Europe/Zurich timezone
The conference is now over. Thanks to all for their participation. <p> The talks from the various sessions are all online.

AB-INITIO HYPERFINE FIELDS IN Fe-Cr

Not scheduled
500/1-001 - Main Auditorium (CERN)

500/1-001 - Main Auditorium

CERN

CH - 1211 Geneva 23 Switzerland
72
Show room on map
POSTER Theory: Hyperfine Interactions, Nuclear Moments

Speaker

Mr Ney Sodre (Departamento de Física dos Materiais e Mecânica, Instituto de Física da Universidade de São Paulo, São Paulo – SP, Brazil)

Description

Fe-Cr alloys form the basis of many industrially important steels, in particular, of the stainless steels. In recent years interest on Fe-Cr alloys grew due to the excellent resistance to irradiation induced swelling of ferritic stainless steels, which are expected to be key materials for developing critical structural components in advanced nuclear reactors. Iron-chromium alloys are characterized by extensive mutual solubility in the bcc phase at high temperatures, with small positive enthalpy of mixing and by complex magnetic interactions [1]. All this justifies the investigation of the constitution, thermodynamics and complex magnetic interactions of the bcc Fe-Cr alloys. In this work we focus on the the hyperfine fields at the Fe sites in bcc-based Fe-Cr alloys, determined from first principles calculations. We use the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) as embodied in the WIEN2k code [02]. This method allows the computational of very precise total energies and charge densities in metallic compounds due to its full potential feature and is, one of the most accurate methods for electronic structure calculations in solids, specially metals. Our hyperfine fields are discussed in the light of the theoretical and experimental results in the literature. References [1] Inden, G., C. G. Schön . Thermodynamic self-consistency issues related to the Cluster Variation Method: the case of the BCC Cr-Fe (Chromium - Iron) system. CALPHAD 32 (2008) 661- 668. [02] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka and J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2001. ISBN 3-9501031-1-2 Key-words: Fe-Cr alloys, magnetic ordering, WIEN2k, FP-LAPW, intermetallic compounds. Poster Presentation.
Please specify whether you would prefer an oral or poster contribution. Poster
Are you a student, a delegate from developing countries or a participant with physical needs and would like to apply for a sponsored accomodation. Please answer with yes or no. yes

Primary author

Mr Ney Sodre (Departamento de Física dos Materiais e Mecânica, Instituto de Física da Universidade de São Paulo, São Paulo – SP, Brazil)

Co-authors

Dr Cláudio G. Schön (Departamento de Engenharia Metalúrgica e de Materiais. Escola Politécnica da Universidade de São Paulo, CEP 05508-900 São Paulo -SP, Brazil) Dr Helena M. Petrilli (Departamento de Física dos Materiais e Mecânica, Instituto de Física da Universidade de São Paulo, São Paulo – SP, Brazil)

Presentation materials

There are no materials yet.