Observatorio de I+D+i UPM

Memorias de investigación
Research Publications in journals:
Defect energetics in FeCr from empirical interatomic potentials
Year:2009
Research Areas
  • Naval engineering
Information
Abstract
Fe-Cr based alloys are considered as candidate structural materials in the design of next generation reactors. A good knowledge of the behavior under irradiation of these compounds is needed in order to have the best possible safety and longer lifetime in future nuclear plants. Density Functional Theory (DFT) calculations are only available for a few hundreds of atoms and in order to increase time and length scales it is necessary to have appropriate tools to continue the study in larger systems. In this work we perform a comparative study between two empirical interatomic potentials specially developed to study Fe-Cr alloys. The dependence of the calculated formation energy for vacancy, self- and mixed interstitials is investigated for both potentials in pure bcc Fe and pure bcc Cr. These results are compared to DFT values in the literature. Some small Cr clusters in substitutional positions have also been studied in bcc Fe.
International
Si
JCR
Si
Title
JOURNAL OF NUCLEAR MATERIALS
ISBN
0022-3115
Impact factor JCR
1,501
Impact info
Volume
Journal number
0
From page
1
To page
5
Month
ENERO
Ranking
Participants
  • Participante: María José Caturla Terol (Universidad de Alicante)
  • Autor: Emma del Rio Redondo (UPM)
  • Autor: Jose Manuel Perlado Martin (UPM)
  • Autor: Maximo Pedro Victoria (UPM)
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Fusión Nuclear Inercial y Tecnología de fusión
  • Centro o Instituto I+D+i: Instituto de Fusión Nuclear
  • Departamento: Ingeniería Nuclear
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