Journal Article

FZJ-2015-03244

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Defect formation energies in A2B2O7 pyrochlores

Li, Y. ; Kowalski, P. (Corresponding Author)FZJ* ; Beridze, G.FZJ* ; Birnie, A. R. ; Finkeldei, S.FZJ* ; Bosbach, D.FZJ*

2015
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.scriptamat.2015.05.010

Abstract: We performed ab initio calculations of the cation antisite and anion Frenkel pair defect formation energies for a series of pyrochlores. The obtained energies correlate well with the stability field of pyrochlore. We found that in the compounds that tend to crystallize as a disordered fluorite, the anion Frenkel pair defect formation energy is negative. This correlation suggests that the low energy cost for defect accumulation is one of the driving forces behind the order–disorder transition in pyrochlores.

Note: Onlinefirst

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Contributing Institute(s):

1. Nukleare Entsorgung und Reaktorsicherheit (IEK-6)

Research Program(s):

1. 161 - Nuclear Waste Management (POF3-161) (POF3-161)
2. HITEC - Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) (HITEC-20170406) (HITEC-20170406)

Appears in the scientific report 2015

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Database coverage:
; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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