PMID- 21693886
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20121002
LR  - 20110622
IS  - 0953-8984 (Print)
IS  - 0953-8984 (Linking)
VI  - 20
IP  - 6
DP  - 2008 Feb 13
TI  - Density functional calculations on structural materials for nuclear energy 
      applications and functional materials for photovoltaic energy applications 
      (abstract only).
PG  - 064224
LID - 10.1088/0953-8984/20/6/064224 [doi]
AB  - Ab initio density functional theory calculations are carried out in order to 
      predict the evolution of structural materials under aggressive working conditions 
      such as cases with exposure to corrosion and irradiation, as well as to predict 
      and investigate the properties of functional materials for photovoltaic energy 
      applications. Structural metallic materials used in nuclear facilities are 
      subjected to irradiation which induces the creation of large amounts of point 
      defects. These defects interact with each other as well as with the different 
      elements constituting the alloys, which leads to modifications of the 
      microstructure and the mechanical properties. VASP (Vienna Ab initio Simulation 
      Package) has been used to determine the properties of point defect clusters and 
      also those of extended defects such as dislocations. The resulting quantities, 
      such as interaction energies and migration energies, are used in larger scale 
      simulation methods in order to build predictive tools. For photovoltaic energy 
      applications, ab initio calculations are used in order to search for new 
      semiconductors and possible element substitutions for existing ones in order to 
      improve their efficiency.
FAU - Domain, C
AU  - Domain C
AD  - EDF R&D, Departement MMC Les Renardieres, F-77250 Moret sur Loing, France. 
      Laboratoire de Metallurgie Physique et Sciences des Materiaux, UMR CNRS 8517, 
      USTL Batiment C6, 59655 Villeneuve d'Ascq cedex, France.
FAU - Olsson, P
AU  - Olsson P
FAU - Becquart, C S
AU  - Becquart CS
FAU - Legris, A
AU  - Legris A
FAU - Guillemoles, J F
AU  - Guillemoles JF
LA  - eng
PT  - Journal Article
DEP - 20080124
PL  - England
TA  - J Phys Condens Matter
JT  - Journal of physics. Condensed matter : an Institute of Physics journal
JID - 101165248
EDAT- 2008/02/13 00:00
MHDA- 2008/02/13 00:01
CRDT- 2011/06/23 06:00
PHST- 2011/06/23 06:00 [entrez]
PHST- 2008/02/13 00:00 [pubmed]
PHST- 2008/02/13 00:01 [medline]
AID - S0953-8984(08)67859-5 [pii]
AID - 10.1088/0953-8984/20/6/064224 [doi]
PST - ppublish
SO  - J Phys Condens Matter. 2008 Feb 13;20(6):064224. doi: 
      10.1088/0953-8984/20/6/064224. Epub 2008 Jan 24.