Published March 2007 | Version v1
Journal article Metadata-only

First-principles modelling of defects in advanced nuclear fuels

Creators

  • 1. Institute of Solid State Physics, University of Latvia, Kengaraga 8, Riga 1063 (Latvia)
  • 2. European Commission, Joint Research Center, Institute for Transuranium Elements, 76125 Karlsruhe (Germany)

Description

In this paper we present and discuss the results of first first-principle modelling of point defects in nitride nuclear fuels. Calculations have been performed using the VASP computer code combined with supercells containing up to 250 atoms. The effective atomic charges, the electronic density redistribution, atomic displacements around U and N vacancies and their formation energies are discussed. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Availability note (English)

Available from: http://dx.doi.org/10.1002/pssc.200673759

Additional details

Identifiers

DOI
10.1002/pssc.200673759;

Publishing Information

Journal Title
Physica Status Solidi. C, Conferences
Journal Volume
4
Journal Issue
3
Journal Page Range
p. 1193-1196
ISSN
1610-1634

Conference

Title
10. Europhysical conference on defects in insulating materials
Acronym
EURODIM 2006
Dates
10-14 Jul 2006
Place
Milan (Italy)

INIS

Country of Publication
Germany
Country of Input or Organization
Germany
INIS RN
38036725
Subject category
S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Conference
Descriptors DEI
COMPUTERIZED SIMULATION; ELECTRON DENSITY; ENERGY; NUCLEAR FUELS; URANIUM NITRIDES; V CODES; VACANCIES
Descriptors DEC
ACTINIDE COMPOUNDS; COMPUTER CODES; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ENERGY SOURCES; FUELS; MATERIALS; NITRIDES; NITROGEN COMPOUNDS; PNICTIDES; POINT DEFECTS; REACTOR MATERIALS; SIMULATION; URANIUM COMPOUNDS

Optional Information

Notes
With 2 figs., 2 tabs., 12 refs.. SICI: 1610-1634(200703)4:3<1193::AID-PSSC200673759>3.0.TX;2-O