Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration

Rio Redondo, Emma del and Sampedro, Jesus and Dogo, Harun and Caturla Terol, Maria Jose and Caro, Magdalena and Caro, Alfredo and Perlado Martín, José Manuel (2011). Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration. "Journal of Nuclear Materials", v. 408 (n. 1); pp. 18-24. ISSN 0022-3115. https://doi.org/10.1016/j.jnucmat.2010.10.021.

Description

Title: Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration
Author/s:
  • Rio Redondo, Emma del
  • Sampedro, Jesus
  • Dogo, Harun
  • Caturla Terol, Maria Jose
  • Caro, Magdalena
  • Caro, Alfredo
  • Perlado Martín, José Manuel
Item Type: Article
Título de Revista/Publicación: Journal of Nuclear Materials
Date: January 2011
ISSN: 0022-3115
Volume: 408
Subjects:
Faculty: E.T.S.I. Industriales (UPM)
Department: Física Aplicada a la Ingeniería Industrial [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

A modified version of the concentration-dependent model (CDM) potential (A. Caro et al., Phys. Rev. Lett. 95 (2005) 075702) [1] has been developed to study defects in Fe–Cr for different Crconcentrations. A comparison between this new potential and DFT results for a variety of point defect configurations is performed in order to test its reliability for radiation damage studies. The effect of Crconcentration on the vacancyformationenergy in Fe–Cr alloys is analyzed in detail. This study shows a linear dependence of the vacancyformationenergy on Crconcentration for values above 6% of Cr. However, the formationenergy deviates from the linear interpolation in the region below 6% Crconcentration. In order to understand this behavior, the influence of the relative positions between Cr atoms and vacant sites on the vacancyformationenergy has been studied.

Funding Projects

TypeCodeAcronymLeaderTitle
FP7212175GETMATUnspecifiedGEn IV and Transmutation MATerials

More information

Item ID: 11155
DC Identifier: http://oa.upm.es/11155/
OAI Identifier: oai:oa.upm.es:11155
DOI: 10.1016/j.jnucmat.2010.10.021
Deposited by: Memoria Investigacion
Deposited on: 26 Jun 2012 08:25
Last Modified: 06 Sep 2017 16:23
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